ACCESSION: MSBNK-BS-BS003661
RECORD_TITLE: Scutellarein; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Scutellarein
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.0477
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])O[H])O[H])[H])[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
CH$LINK: CAS 529-53-3
CH$LINK: COMPTOX DTXSID40200946
CH$LINK: INCHIKEY JVXZRQGOGOXCEC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281697

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 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8809-1505.21
AC$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 427.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 283
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00kr-0950000000-2a9ad8450a74a9138db7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  117.0352 999 999
  119.0523 208 208
  136.9883 322 322
  136.9999 322 322
  139.0043 262 262
  163.0055 163 163
  165.0032 146 146
  239.0369 249 249
  255.0298 584 584
  285.0414 674 674
//