SE118:/

Sample Set Information

ID	SE118
Title	Untargeted metabolome analysis of foods using LC-MS (7) / LC-MSによる食品のノンターゲットメタボローム解析 (7)
Description	Untargeted metabolome analyses of foods were performed using LC-MS. Food items were selected from the Standard Tables of Food Composition in Japan-2005 (Seventh Revised Version) published by the Ministry of Education, Culture, Sports, Science and Technology, Japan (hereafter, refered to as the standard table). Metabolites in foods were extracted with methanol, separated by reversed-phase LC and detected using a high-resolution mass spectrometry (LTQ-FT, ThermoFisher Scientific). Two different conditions (Method 1, and Method 5) were applied to ESI positive mode detections, and Method 1 was applied to ESI negative mode detection. A series of different parameter settings for PowerGetBatch software were used for peak detection, and valid peaks were selected by an alignment of the resulted peaks with those detected from several mock samples. The detailed peak information including the results from compound database search and prediction of flavonoid aglycones using FlavonoidSearch were published from the Food Metabolome Repository (http://metabolites.in/foods). The IDs mean as follows: Sample ID: Prefix "S" + Food Item No. in the standard table + blanch No. ∗ The basic blanch No. is 1, and larger numbers were assigned for different types of the food items, and so on. M01: Method 1 for accurate mass measurement in ESI positive mode M11: Method 1 for accurate mass measurement in ESI negative mode M05: Method 5 for acquire MS3 spectrum in ESI positive mode M90, M91: Pseudo analysis representing a set of analyses used in the alignment for each positive and negative analysis, respectively [Japanese] LC-MSを用いて食品をノンターゲットメタボローム分析した。食品は、日本食品標準成分表2015年版（七訂）（文部科学省）（以後「食品成分表」）から代表的なものを選んだ。メタノール抽出後、逆相HPLCで分離し、高分解能フーリエ変換型質量分析（LTQ-FT, ThermoFisher Scientific）による分析を行った。一つの食品につき、二つの異なる条件（Method 1, Method 5）でESIポジティブ分析を行い、精密質量値とMS2、MS3スペクトルを得た。ESIネガティブ分析は、１つの条件で精密質量値とMS2スペクトルを得た。ピーク検出は、PowerGetBatchソフトの異なるパラメーター設定による複数回の検出結果をアラインメントし、同時にアラインメントした試料の代わりに水を用いたMock分析データを差し引くことで実施した。検出されたピーク情報から、データベース検索、FlavonoidSearchによるフラボノイドアグリコンの推定を行った結果は、食品メタボロームレポジトリ（http://metabolites.in/foods ）から公開している。 各IDは以下を示す サンプルID： 接頭辞S + 食品成分表の食品番号 + 枝番（1, 2） ※枝番は1から始まり、同じ食品を何種類か分析した場合などに2以上を付した。 M01：Method 1（精密質量分析用）によるESIポジティブ分析 M11：Method 1（精密質量分析用）によるESIネガティブ分析 M05：Method 5（MS3スペクトル取得用）によるESIポジティブ分析 M90, M91：アラインメントに用いた分析データ（複数）を示すための疑似的な分析
Authors	Sakurai N1,2, Suda K1, Akimoto N1, Osawa S1 (1 Kazusa DNA Research Institute, 2 National Institute of Genetics), Contact: sakurai AT nig.ac.jp (replace AT with @) [Japanese] 櫻井望1,2、須田邦裕1、秋元奈弓1、大澤祥子1（1 かずさDNA研究所, 2 国立遺伝学研究所）
Reference	Sakurai N and Shibata D. Tools and databases for an integrated metabolite annotatio environment for liquid chromatography-mass spectrometry-based untargeted metabolomics. Carotenoid Science 22: 16-22 (2017)
Comment

The peak details and raw data are available here

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• SE118 : [ Untargeted metabolome analysis of foods using LC-MS (7) / LC-MSによる食品のノンターゲットメタボローム解析 (7) ]
  • S010381 : [ 01038 こむぎ　［うどん・そうめん類］　うどん　生, Common wheat, "Udon" (thick wheat noodles), uncooked ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S010691 : [ 01069 こむぎ　［その他］　ちくわぶ　, Common wheat, "Chikuwabu" (tube-shaped steamed wheat dough) ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S020171 : [ 02017 ＜いも類＞じゃがいも　塊茎　生, Potatoes, tuber, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S030021 : [ 03002 （砂糖類）　和三盆糖, Sugars, "Wasanbonto" (traditional non-centrifugal soft white cane sugar) ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S030051 : [ 03005 （砂糖類）　ざらめ糖　グラニュー糖, Sugars, hard sugars, granulated ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S030231 : [ 03023 （その他）　メープルシロップ, Maple syrup ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S050051 : [ 05005 カシューナッツ　フライ　味付け, Cashew nuts, oil-roasted and salted ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S050061 : [ 05006 かぼちゃ　いり　味付け, Pumpkin seeds, roasted and salted ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S050311 : [ 05031 マカダミアナッツ　いり　味付け, Macadamia nuts, roasted and salted ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S060151 : [ 06015 えだまめ　生, Soybeans, immature*, raw[*Syn. Green soybeans] ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S060191 : [ 06019 （えんどう類）　トウミョウ　茎葉　生, Peas, stem and leaves, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S060721 : [ 06072 みずな　葉　生, Leaf green, "Mizuna", leaves, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S061531 : [ 06153 （たまねぎ類）　たまねぎ　りん茎　生, Onions, bulb, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S061821 : [ 06182 （トマト類）　トマト　果実　生, Tomatoes, fruit, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S061911 : [ 06191 （なす類）　なす　果実　生, Eggplant*, Japanese type, fruit, raw[*Syn. Aubergine] ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S062121 : [ 06212 （にんじん類）　にんじん　根　皮つき　生, Carrot, regular (European type), root with skin, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S062261 : [ 06226 （ねぎ類）　根深ねぎ　葉　軟白　生, Welsh onions, "Nebuka-negi" (large variety, blanching cultivation), leaves, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S062271 : [ 06227 （ねぎ類）　葉ねぎ　葉　生, Welsh onions, "Ha-negi" (large variety, green), leaves, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S063051 : [ 06305 （らっきょう類）　らっきょう　りん茎　生, Japanese scallion, "Rakkyo", mature bulb, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S070191 : [ 07019 うめ　生, Mume*, raw[*Syn. Japanese apricots] ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S070621 : [ 07062 （かんきつ類）　グレープフルーツ　白肉種　砂じょう　生, Grapefruit, white flesh type, juice sacs, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S070701 : [ 07070 さくらんぼ　国産　生, Sweet cherries, domestic, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S070791 : [ 07079 （かんきつ類）　すだち　果汁　生, Citrus, "Sudachi", juice, fresh ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S071091 : [ 07109 パパイア　完熟　生, Papaya, ripe, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S071141 : [ 07114 びわ　生, Loquats, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S071241 : [ 07124 ブルーベリー　生, Blueberries, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S080061 : [ 08006 （きくらげ類）　きくらげ　乾, Mushrooms, tree ears, Jew's ear, dried, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S91 : [ Mock 1 ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
  • S92 : [ Mock 2 ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
  • S93 : [ Mock 3 ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
  • S94 : [ Mock 4 ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
  • S95 : [ Mock 5 ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
  • S96 : [ Mock 6 ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
  • S97 : [ Mock 7 ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
  • S101161 : [ 10116 ＜魚類＞きんめだい　生, Fish, splendid alfonsino*, raw[*Syn. alfonsino] ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S102591 : [ 10259 ＜魚類＞（まぐろ類）　めばち　生, Fish, tuna, big-eye tuna, raw ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S103741 : [ 10374 ＜その他＞ほや　生, Sea squirt*, raw[*Syn. Ascidian] ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S160451 : [ 16045 ＜コーヒー・ココア類＞　コーヒー　浸出液, Coffee, infusion ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • S170171 : [ 17017 ＜調味料類＞（食酢類）果実酢　ぶどう酢, Vinegar, fruit vinegar, wine vinegar ]
    • M01 : [ Method 1: ESI Positive, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M05 : [ Method 5: ESI Positive, Data dependent MS2/MS3 scan (FT, IT, IT) ]
      • D5 : [ Peak detection (Method 5) ]
    • M11 : [ Method 1: ESI Negative, Data dependent MS2 scan (FT, IT) ]
      • D1 : [ Peak detection (Method 1, Setting 1) ]
      • D2 : [ Peak detection (Method 1, Setting 2) ]
      • D3 : [ Peak detection (Method 1, Setting 3) ]
    • M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
    • M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection ]
      • D9 : [ Valid peak selection by alignment and characterization ]
  • SS1 : [ Preparation of food samples ]
  • MS01 : [ LC-FT-MS, ESI, Positive (method 1) ]
  • MS05 : [ LC-FT-MS, ESI, Positive (method 5) ]
  • MS11 : [ LC-FT-MS, ESI, Negative (method 1) ]
  • DS1 : [ Peak detection using PowerGetBatch ]
  • DS2 : [ Selection of valid peaks by alignment using PowerGetBatch ]
  • AM1 : [ Characterization by compound database search and FlavonoidSearch ]