ACCESSION: MSBNK-BS-BS003569
RECORD_TITLE: Scutellarein-7-glucuronide; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.21)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Scutellarein-7-glucuronide
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₁₈O₁₂
CH$EXACT_MASS: 462.0798
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
CH$LINK: INCHIKEY DJSISFGPUUYILV-ZFORQUDYSA-N
CH$LINK: CAS 27740-01-8
CH$LINK: PUBCHEM CID:185617
CH$LINK: COMPTOX DTXSID60921924

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8742-1505.12
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 301.8 sec

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

PK$SPLASH: splash10-001i-0090200001-1fed467f6f098908a2b6
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  175.0251 11 11
  255.0300 24 24
  283.0251 999 999
  284.0283 131 131
  285.0402 257 257
  286.0435 36 36
  301.0354 11 11
  459.0581 56 56
  460.0613 12 12
  461.0737 215 215
  462.0769 38 38
  481.0395 15 15
  483.0549 32 32
  499.0488 18 18
  556.0020 40 40
  921.1421 37 37
  922.1435 16 16
  923.1573 62 62
  924.1596 24 24
  937.1351 16 16
  939.1513 51 51
  940.1567 18 18
  943.1244 10 10
  955.1489 16 16
//