ACCESSION: MSBNK-RIKEN-PR303614
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$SPLASH: splash10-0fka-4900000000-004afa287a8cab0bee32
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  55.01799 13.0 13
  68.79069 13.0 13
  68.99323 71.0 71
  68.999 223.0 223
  69.99765 13.0 13
  70.001 20.0 20
  71.01511 14.0 14
  77.03838 128.0 128
  84.99105 14.0 14
  87.02146 31.0 31
  94.98602 14.0 14
  94.99187 12.0 12
  95.01257 867.0 866
  95.23788 13.0 13
  96.01466 44.0 44
  99.02407 43.0 43
  101.0383 16.0 16
  102.04473 19.0 19
  103.05527 134.0 134
  104.05856 17.0 17
  105.03108 44.0 44
  113.02489 13.0 13
  115.04564 20.0 20
  115.0544 158.0 158
  122.97102 13.0 13
  123.00726 1000.0 999
  123.85811 12.0 12
  124.00859 14.0 14
  124.01745 14.0 14
  125.00869 34.0 34
  125.02992 32.0 32
  125.03925 75.0 75
  127.05516 42.0 42
  127.37843 12.0 12
  129.01358 15.0 15
  129.03403 46.0 46
  130.035 14.0 14
  131.04637 25.0 25
  139.05585 114.0 114
  141.06456 30.0 30
  141.14755 12.0 12
  144.26677 14.0 14
  149.89421 13.0 13
  150.04588 283.0 283
  150.99776 29.0 29
  151.04129 58.0 58
  151.05215 309.0 309
  151.06163 51.0 51
  152.00926 14.0 14
  152.05637 65.0 65
  152.06468 31.0 31
  152.06975 12.0 12
  153.03503 105.0 105
  153.06378 13.0 13
  153.11316 13.0 13
  159.36903 13.0 13
  168.00061 21.0 21
  169.00746 12.0 12
  169.02058 14.0 14
  170.00642 20.0 20
  179.04031 19.0 19
  179.0513 18.0 18
  179.05905 11.0 11
  180.05733 17.0 17
  201.36855 15.0 15
  269.04099 39.0 39
  271.05252 41.0 41
  271.0629 18.0 18
//