SE120:/

Sample Set Information

ID	SE120
Title	Untargeted metabolome analysis of foods using LC-MS (9) / LC-MSによる食品のノンターゲットメタボローム解析 (9)
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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• SE120 : [ Untargeted metabolome analysis of foods using LC-MS (9) / LC-MSによる食品のノンターゲットメタボローム解析 (9) ]
  • S011221 : [ 01122 そば　そば粉　全層粉　, Buckwheat flour, straight ]
    • 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 ]
  • S061321 : [ 06132 （だいこん類）　だいこん　根　皮つき　生, Japanese radishes, Daikon, 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 ]
  • S061731 : [ 06173 とうがん　果実　生, Chinese preserving melon, 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 ]
  • S062051 : [ 06205 にがうり　果実　生　　ゴーヤ, Bitter melon, 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 ]
  • S062931 : [ 06293 モロヘイヤ　茎葉　生, Nalta jute*, stems and leaves, raw[*Syn. Tossa jute] ]
    • 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 ]
  • S063031 : [ 06303 らっかせい　未熟豆　生, Peanuts, immature beans, 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 ]
  • S063121 : [ 06312 （レタス類）　レタス　土耕栽培　結球葉　生, Lettuce, head lettuce, crisp type, soil culture, head, 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 ]
  • S063141 : [ 06314 （レタス類）　リーフレタス　葉　生, Lettuce, green leaf lettuce, 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 ]
  • S070521 : [ 07052 （かんきつ類）　かぼす　果汁　生, Citrus, "Kabosu", 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 ]
  • S070771 : [ 07077 すいか　赤肉種　生, Watermelon, red flesh type, 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 ]
  • S070781 : [ 07078 （かんきつ類）　すだち　果皮　生, Citrus, "Sudachi", peel, 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 ]
  • S071361 : [ 07136 （もも類）　もも　生, Peaches, 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 ]
  • S090011 : [ 09001 あおさ　素干し, Algae, Sea lettuce, dried ]
    • 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 ]
  • S090021 : [ 09002 あおのり　素干し, Algae, green laver, dried ]
    • 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) ]
  • S101731 : [ 10173 ＜魚類＞さんま　皮つき、生, Fish, Pacific saury, 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 ]
  • S110111 : [ 11011 ＜畜肉類＞うし　［和牛肉］　リブロース　脂身つき　生, Beef, Japanese beef cattle, rib loin, 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 ]
  • S112011 : [ 11201 ＜畜肉類＞めんよう　［ラム］　かた　脂身つき　生, Lamb, shoulder, 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 ]
  • S112541 : [ 11254 ＜畜肉類＞うし　［交雑牛肉］　リブロース　脂身つき　生, Beef, crossbred (Holstein×Japanese black) steer, rib loin, 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 ]
  • S130331 : [ 13033 ＜牛乳及び乳製品＞（チーズ類）　ナチュラルチーズ　カテージ, Cheese, cottage ]
    • 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 ]
  • S130341 : [ 13034 ＜牛乳及び乳製品＞（チーズ類）　ナチュラルチーズ　カマンベール, Cheese, Camembert ]
    • 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 ]
  • S130361 : [ 13036 ＜牛乳及び乳製品＞（チーズ類）　ナチュラルチーズ　ゴーダ, Cheese, Gouda ]
    • 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 ]
  • S130371 : [ 13037 ＜牛乳及び乳製品＞（チーズ類）　ナチュラルチーズ　チェダー, Cheese, Cheddar ]
    • 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 ]
  • S130391 : [ 13039 ＜牛乳及び乳製品＞（チーズ類）　ナチュラルチーズ　ブルー, Cheese, blue ]
    • 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 ]
  • S160401 : [ 16040 ＜茶類＞　（緑茶類）　ほうじ茶　浸出液, Green tea, "Hoji-cha" (roasted 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 ]
  • S160431 : [ 16043 ＜茶類＞　（発酵茶類）　紅茶　茶, Fermented tea, black tea, tea ]
    • 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 ]
  • S160471 : [ 16047 ＜コーヒー・ココア類＞　コーヒー　コーヒー飲料　乳成分入り　加糖, Coffee, ready-to-drink coffee with milk and sugar, canned ]
    • 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 ]
  • S170011 : [ 17001 ＜調味料類＞（ウスターソース類）　ウスターソース, Japanese Worcester sauce, common type ]
    • 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 ]
  • S170311 : [ 17031 ＜調味料類＞（調味ソース類）オイスターソース, Seasoning sauce, oyster sauce ]
    • 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 ]
  • S170901 : [ 17090 ＜調味料類＞（食酢類）黒酢, Vinegar, black 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 ]
  • 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 ]