ACCESSION: MSBNK-BS-BS003616
RECORD_TITLE: Hispidulin; LC-ESI-QTOF; MS2; CE:50 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$NAME: Hispidulin
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
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$FOCUSED_ION: PRECURSOR_M/Z 299.05
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-015i-0920000000-8775d11ac816cea8c962
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  116.0269 284 284
  117.0350 999 999
  118.0383 166 166
  119.0157 155 155
  130.0412 193 193
  136.9879 437 437
  139.0032 148 148
  143.0510 158 158
  158.0347 226 226
  167.0005 162 162
  183.0449 437 437
  185.0259 293 293
  199.0394 199 199
  200.0463 176 176
  227.0358 518 518
  239.0384 167 167
  283.0253 227 227
//