ACCESSION: MSBNK-BS-BS003770
RECORD_TITLE: 3'-Hydroxyflavone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3'-Hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₃
CH$EXACT_MASS: 238.0630
CH$SMILES: C1(=C(C(=C2C(=C1[H])C(=O)C(=C(O2)C3=C(C(=C(C(=C3[H])[H])[H])O[H])[H])[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H
CH$LINK: CAS 70460-18-3
CH$LINK: COMPTOX DTXSID70281647
CH$LINK: INCHIKEY ISZWRZGKEWQACU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:229015

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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8802-1505.23
AC$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 680.4 sec

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

PK$SPLASH: splash10-000i-0090000000-2432ac5c36d959d164be
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  112.9868 3 3
  174.9570 2 2
  235.9278 3 3
  237.0572 999 999
  238.0604 132 132
  239.0632 13 13
  242.9445 3 3
  248.9610 3 3
  305.0448 3 3
  316.9486 2 2
  427.9836 2 2
  475.1207 30 30
  476.1234 8 8
  477.1273 2 2
  666.0214 7 7
  1004.1663 2 2
//