ACCESSION: MSBNK-BS-BS003594
RECORD_TITLE: 5,3',4'-Trihydroxyflavone; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.01
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0090000000-0423a3f6e9a73e567f24
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  241.0508 7 7
  269.0461 999 999
  270.0495 132 132
  271.0519 13 13
  539.0986 47 47
  540.1028 13 13
  561.0814 9 9
//