ACCESSION: MSBNK-BS-BS003398
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Quercetin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.0427
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])O[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: CAS 117-39-5
CH$LINK: COMPTOX DTXSID4021218
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280343

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8787-1505.17
AC$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 483.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 301
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0kmi-0920000000-2cd49ad40f2f08fee3ab
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  107.0146 288 288
  109.0299 714 714
  121.0298 997 997
  133.0303 736 736
  135.0101 291 291
  143.0502 214 214
  145.0308 284 284
  151.0036 999 999
  171.0477 303 303
  175.0408 245 245
  199.0406 445 445
  215.0371 252 252
  226.0284 277 277
  227.0345 222 222
  243.0304 293 293
  271.0239 634 634
//