ACCESSION: MSBNK-BS-BS003568
RECORD_TITLE: Scutellarein-7-glucuronide; 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$NAME: Scutellarein-7-glucuronide
CH$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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8823-1505.23
AC$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$SPLASH: splash10-0a4i-0010900000-4cdc316401227b75afa8
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  283.0249 295 295
  284.0281 44 44
  459.0579 999 999
  460.0616 176 176
  461.0717 296 296
  462.0757 53 53
  477.0686 115 115
  478.0701 30 30
  483.0561 19 19
  499.0494 21 21
  527.0436 32 32
  921.1374 20 20
  937.1327 19 19
  939.1550 37 37
  955.1450 30 30
//