ACCESSION: MSBNK-RIKEN-PR301966
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$SPLASH: splash10-00kf-3900000000-8336999b315886f58492
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  65.02959 79.0 79
  65.03902 274.0 274
  66.04037 42.0 42
  66.30149 45.0 45
  67.01884 101.0 101
  67.14691 32.0 32
  68.99718 34.0 34
  69.0009 77.0 77
  69.03369 71.0 71
  73.08424 42.0 42
  77.0427 71.0 71
  79.0218 48.0 48
  81.03679 56.0 56
  81.48324 27.0 27
  89.03606 32.0 32
  90.91982 34.0 34
  91.04607 32.0 32
  91.05495 835.0 834
  91.06078 279.0 279
  91.24004 39.0 39
  92.0554 51.0 51
  97.03053 40.0 40
  101.01922 32.0 32
  101.0377 63.0 63
  103.04465 64.0 64
  103.05229 85.0 85
  103.05914 34.0 34
  105.02744 35.0 35
  105.03777 58.0 58
  105.06922 27.0 27
  105.60217 29.0 29
  107.05002 101.0 101
  111.00385 47.0 47
  112.99477 56.0 56
  115.05424 1000.0 999
  116.05727 127.0 127
  117.03454 74.0 74
  117.07011 43.0 43
  119.04482 43.0 43
  119.08021 56.0 56
  121.02389 197.0 197
  122.02769 74.0 74
  123.0809 37.0 37
  125.02049 58.0 58
  126.04689 95.0 95
  127.0479 106.0 106
  127.05546 175.0 175
  128.05469 124.0 124
  130.03664 35.0 35
  130.07724 50.0 50
  131.0435 88.0 88
  131.05164 146.0 146
  139.045 30.0 30
  139.05235 117.0 117
  140.05554 35.0 35
  141.06772 308.0 308
  141.07576 119.0 119
  141.08171 61.0 61
  144.0443 93.0 93
  144.06177 66.0 66
  145.02962 64.0 64
  146.03122 56.0 56
  146.06287 53.0 53
  150.04546 144.0 144
  151.05217 77.0 77
  152.05128 37.0 37
  152.06471 34.0 34
  152.9256 27.0 27
  153.01447 178.0 178
  153.02232 47.0 47
  153.06557 69.0 69
  155.05661 88.0 88
  156.04886 39.0 39
  160.04756 39.0 39
  164.46141 39.0 39
  168.05235 120.0 120
  169.05661 66.0 66
  171.04138 51.0 51
  172.07208 40.0 40
  176.73203 32.0 32
  184.05345 53.0 53
  195.04085 48.0 48
  197.05835 74.0 74
  200.06058 32.0 32
  208.0567 53.0 53
//