ACCESSION: MSBNK-RIKEN-PR310475
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 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 6.4
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 271.0601

PK$SPLASH: splash10-00di-0190000000-4ce5f8ab9796af1f6919
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  53.00475 20.0 1
  68.99846 54.0 3
  71.00174 18.0 1
  80.0159 19.0 1
  84.01692 21.0 1
  95.00378 24.0 1
  95.01147 314.0 18
  98.00173 20.0 1
  99.00778 40.0 2
  102.49573 20.0 1
  103.02238 17.0 1
  103.05354 232.0 13
  103.05768 128.0 7
  104.061 21.0 1
  105.03445 61.0 3
  105.04283 17.0 1
  115.05634 65.0 4
  123.00775 1921.0 109
  123.50689 18.0 1
  124.0078 111.0 6
  125.01302 22.0 1
  125.04369 24.0 1
  126.84986 17.0 1
  127.04768 18.0 1
  129.06944 23.0 1
  138.99409 25.0 1
  139.0011 71.0 4
  141.06558 68.0 4
  141.07344 66.0 4
  150.04565 18.0 1
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  151.00708 115.0 7
  151.04549 20.0 1
  151.05437 37.0 2
  153.02826 25.0 1
  153.06351 24.0 1
  159.44751 29.0 2
  166.98097 20.0 1
  167.05569 18.0 1
  167.99783 26.0 1
  169.01019 217.0 12
  169.06497 18.0 1
  170.00613 17.0 1
  170.01697 17.0 1
  170.02501 19.0 1
  171.03423 18.0 1
  174.23181 27.0 2
  179.04398 37.0 2
  179.05159 33.0 2
  180.05122 23.0 1
  194.3958 32.0 2
  196.55394 18.0 1
  197.06046 108.0 6
  207.01956 17.0 1
  207.04277 66.0 4
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  216.90048 20.0 1
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  224.05049 23.0 1
  225.02472 25.0 1
  225.04651 68.0 4
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  226.05681 28.0 2
  232.99255 19.0 1
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  241.06667 17.0 1
  242.05101 145.0 8
  242.06932 18.0 1
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  252.99471 22.0 1
  253.03052 40.0 2
  253.0489 327.0 19
  253.67792 29.0 2
  253.91321 21.0 1
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  254.04796 20.0 1
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  254.07558 18.0 1
  255.05605 19.0 1
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  267.03326 17.0 1
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  270.04688 379.0 22
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  270.71405 22.0 1
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  271.02161 125.0 7
  271.06055 17549.0 999
  271.08945 25.0 1
  271.10889 158.0 9
  271.17981 24.0 1
//