ACCESSION: MSBNK-BS-BS003593
RECORD_TITLE: 5,3',4'-Trihydroxyflavone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 5,3',4'-Trihydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.0528
CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H
CH$LINK: INCHIKEY KXPQYWKYYDYOCQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:88281
CH$LINK: COMPTOX DTXSID00173602

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.882-1505.22
AC$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 705.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0159-0590000000-6545d7dadecee8a4f74f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  133.0289 723 723
  134.0322 61 61
  135.0078 246 246
  161.0228 29 29
  201.0200 29 29
  213.0567 27 27
  223.0403 55 55
  224.0457 30 30
  225.0544 84 84
  227.0340 161 161
  240.0451 26 26
  241.0511 79 79
  251.0375 56 56
  269.0455 999 999
  270.0485 136 136
  271.0513 24 24
//