ACCESSION: MSBNK-BS-BS003615
RECORD_TITLE: Hispidulin; 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$NAME: Hispidulin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$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

MS$FOCUSED_ION: PRECURSOR_M/Z 299.0566
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0090000000-5978ba0a9b9e42e72060
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  117.0354 6 6
  136.9876 85 85
  137.9912 10 10
  149.9952 4 4
  159.0463 4 4
  164.0108 7 7
  165.9917 6 6
  183.0463 4 4
  184.0527 5 5
  186.0335 10 10
  200.0497 11 11
  211.0399 6 6
  212.0485 21 21
  214.0303 4 4
  227.0354 52 52
  228.0424 44 44
  229.0461 5 5
  238.0280 4 4
  239.0359 13 13
  240.0415 9 9
  255.0303 14 14
  256.0375 35 35
  257.0379 4 4
  260.0352 5 5
  266.0232 9 9
  283.0258 55 55
  284.0330 999 999
  285.0359 108 108
  286.0366 14 14
  299.0566 4 4
//