ACCESSION: MSBNK-RIKEN-PR307468
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 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 6.373367
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$SPLASH: splash10-00ri-1920000000-0b670de27362dbfa305d
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  65.0017 451.0 451
  66.00169 17.0 17
  66.96584 22.0 22
  67.01671 100.0 100
  68.99491 24.0 24
  69.00089 22.0 22
  77.0021 35.0 35
  77.00736 23.0 23
  78.00968 21.0 21
  79.01704 17.0 17
  80.99619 21.0 21
  83.01387 17.0 17
  91.02213 19.0 19
  92.99476 20.0 20
  93.99903 25.0 25
  95.01169 258.0 258
  96.01651 42.0 42
  96.99448 41.0 41
  101.03617 90.0 90
  102.04189 17.0 17
  103.05251 17.0 17
  108.99007 62.0 62
  108.99992 41.0 41
  110.00085 35.0 35
  111.00813 172.0 172
  112.01234 41.0 41
  115.05457 18.0 18
  117.03455 91.0 91
  120.9892 23.0 23
  121.99596 63.0 63
  123.00547 212.0 212
  124.98903 18.0 18
  125.99408 18.0 18
  127.04957 52.0 52
  127.05557 18.0 18
  129.06781 42.0 42
  131.04485 41.0 41
  136.95746 21.0 21
  136.98584 1000.0 999
  137.12233 24.0 24
  137.99132 83.0 83
  139.00151 747.0 746
  139.04955 88.0 88
  139.05736 43.0 43
  140.00679 21.0 21
  140.05502 36.0 36
  141.06995 218.0 218
  142.07487 34.0 34
  143.04247 97.0 97
  143.04912 374.0 374
  144.04979 76.0 76
  145.02484 54.0 54
  149.99033 19.0 19
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  155.05115 77.0 77
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  171.0415 679.0 678
  172.04164 19.0 19
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  199.04141 40.0 40
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  211.04991 36.0 36
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  223.04149 525.0 524
  224.0435 163.0 163
  224.05305 43.0 43
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  226.02267 17.0 17
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  239.03612 17.0 17
  240.03937 101.0 101
  241.04796 118.0 118
  241.05724 79.0 79
  242.0607 44.0 44
  251.03282 65.0 65
  252.03819 40.0 40
  267.01529 22.0 22
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  268.0188 24.0 24
  268.03564 36.0 36
  269.04132 118.0 118
  269.05194 109.0 109
//