ACCESSION: MSBNK-BS-BS003617
RECORD_TITLE: Hispidulin; 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$NAME: Hispidulin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₆
CH$EXACT_MASS: 300.0634
CH$SMILES: C(OC1=C(C2=C(C(=C1O[H])[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])O[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
CH$LINK: CAS 1447-88-7
CH$LINK: COMPTOX DTXSID30162786
CH$LINK: INCHIKEY IHFBPDAQLQOCBX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281628

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8825-1505.22
AC$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 621 sec

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

PK$SPLASH: splash10-0002-0091000000-9cb8af9b78593515a786
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  112.9867 2 2
  116.9286 3 3
  174.9561 2 2
  235.9266 3 3
  242.9442 2 2
  248.9615 2 2
  284.0325 11 11
  285.0339 2 2
  299.0566 999 999
  300.0599 128 128
  301.0617 14 14
  302.0654 2 2
  304.9160 2 2
  335.0319 2 2
  367.0424 7 7
  368.0461 2 2
  429.0133 2 2
  489.9844 1 1
  599.1196 10 10
  600.1261 3 3
  621.1014 1 1
  666.0230 3 3
  683.0712 2 2
  689.0901 1 1
  744.0479 1 1
//