ACCESSION: MSBNK-RIKEN-PR301942
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$SPLASH: splash10-00kf-5910000000-ca31579592ff21e13801
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  55.01905 41.0 41
  63.79316 31.0 31
  65.04145 144.0 144
  67.02477 41.0 41
  68.99732 43.0 43
  69.03136 32.0 32
  77.03835 57.0 57
  81.03223 38.0 38
  89.03439 52.0 52
  91.01255 40.0 40
  91.04243 83.0 83
  91.05512 1000.0 999
  91.06428 47.0 47
  93.0353 29.0 29
  95.01543 29.0 29
  97.02433 29.0 29
  97.03043 46.0 46
  103.04984 31.0 31
  105.02573 60.0 60
  105.03338 127.0 127
  107.03836 38.0 38
  107.04639 73.0 73
  107.05518 54.0 54
  108.02408 46.0 46
  108.04626 57.0 57
  115.0553 503.0 502
  115.06404 76.0 76
  115.85992 37.0 37
  116.05469 46.0 46
  118.0426 46.0 46
  121.01704 57.0 57
  121.03214 73.0 73
  126.04432 50.0 50
  127.04431 40.0 40
  127.05702 49.0 49
  129.06676 49.0 49
  131.05135 67.0 67
  131.0584 58.0 58
  135.04344 38.0 38
  139.05437 255.0 255
  141.06483 35.0 35
  141.0732 110.0 110
  144.0625 26.0 26
  146.03311 38.0 38
  147.04395 41.0 41
  149.02393 29.0 29
  150.03592 31.0 31
  150.04659 81.0 81
  151.04405 34.0 34
  151.05402 29.0 29
  152.05003 35.0 35
  152.06305 116.0 116
  153.01154 101.0 101
  153.02151 165.0 165
  153.06316 28.0 28
  154.02792 50.0 50
  155.04832 81.0 81
  155.05614 38.0 38
  157.06792 52.0 52
  168.05762 54.0 54
  169.07455 32.0 32
  179.05135 28.0 28
  197.06174 29.0 29
  201.04176 38.0 38
  207.04333 32.0 32
  213.04951 58.0 58
  214.04736 32.0 32
  252.04054 35.0 35
  253.0488 29.0 29
  271.05594 115.0 115
  271.07083 73.0 73
//