SE117:/

Sample Set Information

ID	SE117
Title	Untargeted metabolome analysis of foods using LC-MS (6) / LC-MSによる食品のノンターゲットメタボローム解析 (6)
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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• SE117 : [ Untargeted metabolome analysis of foods using LC-MS (6) / LC-MSによる食品のノンターゲットメタボローム解析 (6) ]
  • S030011 : [ 03001 （砂糖類）　黒砂糖, Sugars, brown sugar lump ]
    • 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 ]
  • S050261 : [ 05026 ピスタチオ　いり　味付け, Pistachio 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 ]
  • S060101 : [ 06010 いんげんまめ　さやいんげん　若ざや　生, Kidney beans, "Sayaingen", immature pods, 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 ]
  • S060651 : [ 06065 きゅうり　果実　生, Cucumber, 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 ]
  • S061501 : [ 06150 たけのこ　若茎　ゆで, Bamboo shoots, boiled ]
    • 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 ]
  • S061601 : [ 06160 チンゲンサイ　葉　生, Green bok choy, 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 ]
  • S061651 : [ 06165 つるむらさき　茎葉　生, Malabar nightshade, stems 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 ]
  • S061751 : [ 06175 （とうもろこし類）　スイートコーン　未熟種子　生, Corn, sweet corn, immature kernels, 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 ]
  • S070971 : [ 07097 パインアップル　生, Pineapple, 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 ]
  • S090451 : [ 09045 わかめ　湯通し塩蔵わかめ　塩抜き, Algae, "Wakame", blanched and salted products, desalted ]
    • 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) ]
  • S100031 : [ 10003 ＜魚類＞（あじ類）　まあじ　皮つき、生, Fish, horse mackerel, Japanese Jack mackerel＊, with skin, raw[*Syn. horse mackerel] ]
    • 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 ]
  • S100371 : [ 10037 ＜魚類＞いさき　生, Fish, three-line grunt, 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 ]
  • S100471 : [ 10047 ＜魚類＞（いわし類）　まいわし　生, Fish, sardine, Japanese pilchard, 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 ]
  • S100851 : [ 10085 ＜魚類＞（かじき類）　めかじき　生, Fish, swordfish, 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 ]
  • S101921 : [ 10192 ＜魚類＞（たい類）　まだい　天然　生, Fish, sea bream, red sea bream, wild, 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 ]
  • S102531 : [ 10253 ＜魚類＞（まぐろ類）　くろまぐろ　赤身　生, Fish, tuna, bluefin tuna, lean meat, 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 ]
  • S102811 : [ 10281 ＜貝類＞あさり　生, Mollusks, short-necked clam*, raw[*Syn. baby-neck clam, Manila clam, Japanese littleneck] ]
    • 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 ]
  • S102921 : [ 10292 ＜貝類＞かき　養殖　生, Mollusks, Pacific oyster, cultured, 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 ]
  • S103061 : [ 10306 ＜貝類＞（はまぐり類）　はまぐり　生, Mollusks, hard clam, 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 ]
  • S103451 : [ 10345 ＜いか・たこ類＞（いか類）　するめいか　生, Mollusks, Japanese common squid*, raw[*Syn. short-finned squid] ]
    • 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 ]
  • S110641 : [ 11064 ＜畜肉類＞うし　［輸入牛肉］　かたロース　脂身つき　生, Beef, imported beef, chuck roll, lean and fat, 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 ]
  • S160051 : [ 16005 ＜アルコール飲料類＞（醸造酒類）　清酒　純米吟醸酒, Fermented alcoholic beverage, "Sake", "Junmai-ginjo" (made with only rice, water and koji, brewed with labor-intensive steps, using highly polished rice) ]
    • 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 ]
  • S160111 : [ 16011 ＜アルコール飲料類＞（醸造酒類）　ぶどう酒　赤, Fermented alcoholic beverage, wine, red ]
    • 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 ]
  • S160161 : [ 16016 ＜アルコール飲料類＞（蒸留酒類）ウイスキー, Distilled alcoholic beverage, whisky ]
    • 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 ]
  • S160221 : [ 16022 ＜アルコール飲料類＞（混成酒類）梅酒, Compound alcoholic beverage, "Umeshu" (plum liquor made from 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 ]
  • S160551 : [ 16055 ＜その他＞　麦茶　浸出液, "Mugi-cha" (roasted barley tea), 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 ]
  • S170161 : [ 17016 ＜調味料類＞（食酢類）米酢, Vinegar, rice 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 ]
  • S170181 : [ 17018 ＜調味料類＞（食酢類）果実酢　りんご酢, Vinegar, fruit vinegar, cider 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 ]