MassBank Record: PR307472

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Baicalein; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR307472
RECORD_TITLE: Baicalein; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-000i-0910000000-644793f03d4eea2a0d15
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  65.00074 165.0 165
  69.42945 50.0 50
  79.01547 65.0 65
  95.01767 68.0 68
  96.01649 52.0 52
  101.02983 52.0 52
  108.99328 55.0 55
  111.00788 47.0 47
  122.00193 47.0 47
  123.00244 63.0 63
  123.0114 63.0 63
  127.05381 144.0 144
  136.98483 1000.0 999
  136.99617 63.0 63
  139.00285 908.0 907
  140.00221 50.0 50
  141.00093 65.0 65
  141.06863 165.0 165
  143.05363 47.0 47
  145.02298 217.0 217
  151.054 65.0 65
  152.05656 52.0 52
  154.0313 47.0 47
  155.04694 217.0 217
  164.97638 47.0 47
  166.04247 47.0 47
  166.99971 285.0 285
  167.04858 317.0 317
  168.05167 55.0 55
  169.05922 110.0 110
  169.06537 76.0 76
  171.0466 304.0 304
  179.04597 175.0 175
  185.05382 50.0 50
  186.0556 73.0 73
  194.03102 52.0 52
  195.0414 584.0 583
  196.04753 120.0 120
  197.02277 52.0 52
  198.07051 58.0 58
  199.0374 65.0 65
  199.04631 110.0 110
  212.74585 47.0 47
  213.04904 58.0 58
  213.06337 58.0 58
  223.04126 442.0 442
  239.02309 52.0 52
  241.04607 149.0 149
  269.04242 157.0 157
//