ACCESSION: MSBNK-RIKEN-PR308785
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: Annotation level-1

CH$NAME: Baicalein
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
CH$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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.37
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 269.04555

PK$SPLASH: splash10-014i-0290000000-8360e64726853c0e5b12
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  64.99828 19.0 2
  65.00196 24.0 3
  68.99776 18.0 2
  72.98948 21.0 3
  79.01567 22.0 3
  91.04721 18.0 2
  95.01082 19.0 2
  111.00453 46.0 6
  111.01102 21.0 3
  117.02995 39.0 5
  127.04942 23.0 3
  127.05749 18.0 2
  129.07137 20.0 3
  136.98099 75.0 10
  136.98895 303.0 39
  137.00185 21.0 3
  137.99138 26.0 3
  139.00113 63.0 8
  139.01405 18.0 2
  140.00084 20.0 3
  140.05893 21.0 3
  141.00815 28.0 4
  141.07082 96.0 12
  143.05338 23.0 3
  145.02742 18.0 2
  145.88664 22.0 3
  150.00058 23.0 3
  151.05586 21.0 3
  151.064 20.0 3
  155.04538 20.0 3
  155.05287 22.0 3
  157.06189 47.0 6
  166.99841 79.0 10
  167.05074 85.0 11
  169.06352 135.0 17
  171.03812 41.0 5
  171.04488 80.0 10
  172.04758 18.0 2
  179.04967 125.0 16
  180.05537 21.0 3
  183.03531 19.0 2
  184.04529 20.0 3
  185.06396 23.0 3
  195.04646 194.0 25
  195.05708 24.0 3
  196.05156 84.0 11
  197.0587 165.0 21
  199.03859 18.0 2
  199.05063 20.0 3
  204.11331 28.0 4
  207.03877 57.0 7
  207.05377 21.0 3
  210.03592 20.0 3
  211.04005 21.0 3
  213.05109 56.0 7
  223.039 137.0 18
  223.16508 18.0 2
  224.05016 38.0 5
  225.39279 20.0 3
  227.026 22.0 3
  240.03687 25.0 3
  240.04857 50.0 6
  241.0451 69.0 9
  241.0536 138.0 18
  251.02301 57.0 7
  251.03151 100.0 13
  252.03496 24.0 3
  267.02997 78.0 10
  267.04044 73.0 9
  268.02832 130.0 17
  268.04169 19.0 2
  269.04434 7766.0 999
//