MassBank Record: BS003249

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Baicalein; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: BS003249
RECORD_TITLE: Baicalein; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.07)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Baicalein
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C15H10O5
CH$EXACT_MASS: 270.0528
CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])O[H])O[H])[H])[H])[H])[H])[H]
CH$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$LINK: INCHIKEY FXNFHKRTJBSTCS-UHFFFAOYSA-N
CH$LINK: CAS 27462-75-5
CH$LINK: COMPTOX DTXSID2022389

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8811-2005.27
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 685.8 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0090000000-3b007f8a59433c8c8102
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  239.0349 101 101
  240.0386 14 14
  241.0491 18 18
  255.0293 74 74
  256.0334 13 13
  267.0298 636 636
  268.0330 89 89
  269.0456 999 999
  270.0486 136 136
  271.0509 18 18
  285.0391 15 15
//