ACCESSION: MSBNK-RIKEN-PR301918
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Genistein
CH$COMPOUND_CLASS: Isoflavones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.923517
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0600999

PK$SPLASH: splash10-00kf-4900000000-7217412ad0edb0627a61
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  51.01612 44.0 44
  53.03866 36.0 36
  65.02783 32.0 32
  65.03706 214.0 214
  65.04108 49.0 49
  67.02149 31.0 31
  68.99043 24.0 24
  68.99682 107.0 107
  69.00077 64.0 64
  69.02834 37.0 37
  69.03305 153.0 153
  81.03245 40.0 40
  82.02726 40.0 40
  87.00223 24.0 24
  89.03486 50.0 50
  89.04081 43.0 43
  91.02758 53.0 53
  91.05312 1000.0 999
  91.06232 61.0 61
  92.05491 24.0 24
  101.03556 31.0 31
  102.02794 49.0 49
  103.05481 26.0 26
  105.03249 69.0 69
  107.05202 55.0 55
  108.02174 53.0 53
  108.04938 24.0 24
  109.51574 28.0 28
  110.1245 24.0 24
  113.03876 25.0 25
  115.05433 707.0 706
  116.0607 94.0 94
  118.03547 37.0 37
  118.04801 54.0 54
  119.04594 43.0 43
  121.01913 26.0 26
  121.02934 46.0 46
  123.04684 24.0 24
  124.04749 33.0 33
  127.02976 55.0 55
  127.05097 104.0 104
  128.05843 117.0 117
  128.06747 55.0 55
  129.0686 35.0 35
  131.04558 64.0 64
  131.05128 50.0 50
  131.08472 25.0 25
  133.02667 51.0 51
  140.05785 111.0 111
  140.06776 43.0 43
  141.07474 191.0 191
  142.0728 36.0 36
  143.04947 118.0 118
  144.05292 69.0 69
  145.03018 33.0 33
  145.05777 65.0 65
  145.06775 42.0 42
  147.04558 97.0 97
  149.01273 65.0 65
  150.03987 36.0 36
  150.04726 55.0 55
  151.0537 42.0 42
  152.05879 141.0 141
  152.0696 46.0 46
  153.01646 334.0 334
  153.02512 108.0 108
  154.02191 42.0 42
  155.04942 110.0 110
  168.03632 24.0 24
  168.0553 151.0 151
  168.0697 35.0 35
  169.05313 40.0 40
  169.06178 89.0 89
  170.06609 28.0 28
  171.0432 35.0 35
  174.06657 68.0 68
  184.00865 36.0 36
  196.05031 36.0 36
  197.03998 39.0 39
  198.06197 32.0 32
  199.04004 86.0 86
  214.06192 31.0 31
  215.06868 28.0 28
//