ACCESSION: MSBNK-RIKEN-PR303611
RECORD_TITLE: Baicalein; 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$NAME: Baicalein
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
CH$LINK: INCHIKEY FXNFHKRTJBSTCS-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 6.399233
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$SPLASH: splash10-0fdk-4900000000-8315b767702943fe0109
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  55.01531 21.0 21
  63.02441 18.0 18
  67.01722 19.0 19
  68.99706 287.0 287
  69.01868 18.0 18
  70.00111 22.0 22
  71.00865 18.0 18
  71.01431 20.0 20
  72.23953 20.0 20
  75.02379 58.0 58
  76.66367 23.0 23
  77.00265 21.0 21
  77.03696 256.0 256
  78.03738 18.0 18
  79.01856 48.0 48
  85.02309 18.0 18
  94.99431 18.0 18
  95.01283 1000.0 999
  96.01212 52.0 52
  96.01871 54.0 54
  99.02317 45.0 45
  101.03759 81.0 81
  103.04336 28.0 28
  103.05382 162.0 162
  112.01595 28.0 28
  113.02767 25.0 25
  113.78585 19.0 19
  115.04891 94.0 94
  115.0579 73.0 73
  116.05462 50.0 50
  122.99576 80.0 80
  123.00842 903.0 902
  124.01151 47.0 47
  125.04034 18.0 18
  126.03882 40.0 40
  126.04845 60.0 60
  127.0034 23.0 23
  127.05215 132.0 132
  128.05647 27.0 27
  128.06136 67.0 67
  129.02664 40.0 40
  129.03633 120.0 120
  130.04102 20.0 20
  131.05109 25.0 25
  139.00737 55.0 55
  139.05711 96.0 96
  140.00471 19.0 19
  141.07144 56.0 56
  141.07822 23.0 23
  149.04056 19.0 19
  150.00494 32.0 32
  150.04207 184.0 184
  150.05153 160.0 160
  150.07283 20.0 20
  151.03938 17.0 17
  151.05396 287.0 287
  152.03244 20.0 20
  152.05441 21.0 21
  152.06203 27.0 27
  153.02515 33.0 33
  153.03186 92.0 92
  153.03752 98.0 98
  153.05783 20.0 20
  154.03432 47.0 47
  154.04387 49.0 49
  155.02553 27.0 27
  155.03171 22.0 22
  156.03494 18.0 18
  168.00972 52.0 52
  169.0118 129.0 129
  169.06357 22.0 22
  176.68896 19.0 19
  179.05142 37.0 37
  183.03503 17.0 17
  197.06535 28.0 28
  211.02231 17.0 17
  211.03458 22.0 22
//