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MassBank Record: PR305522

Genistein; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR305522
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.922117
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 269.04554694783

PK$SPLASH: splash10-001i-2900000000-5527a2128c8aee78931d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  63.02245 124.0 124
  64.99844 58.0 58
  65.00161 159.0 159
  77.03656 95.0 95
  77.04379 92.0 92
  89.00157 42.0 42
  89.03909 31.0 31
  91.0209 172.0 172
  91.99176 66.0 66
  92.01977 52.0 52
  101.04234 29.0 29
  104.02309 192.0 192
  105.03102 100.0 100
  105.03799 32.0 32
  106.03799 29.0 29
  107.01972 31.0 31
  115.05555 42.0 42
  116.02558 71.0 71
  117.02621 29.0 29
  117.03519 86.0 86
  128.01979 42.0 42
  128.02554 58.0 58
  129.0298 41.0 41
  130.03944 79.0 79
  132.02144 1000.0 999
  133.02727 294.0 294
  133.0334 265.0 265
  134.0295 127.0 127
  134.03896 271.0 271
  135.04414 182.0 182
  141.03496 32.0 32
  143.04459 60.0 60
  145.0237 26.0 26
  154.39674 41.0 41
  155.0477 33.0 33
  158.03606 103.0 103
  159.04065 79.0 79
  167.04825 29.0 29
  169.02333 42.0 42
  169.0311 26.0 26
  170.03603 47.0 47
  172.05301 32.0 32
  178.04276 26.0 26
  200.9259 26.0 26
  211.03131 29.0 29
//

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