ACCESSION: MSBNK-BS-BS003207
RECORD_TITLE: Quercitrin; LC-ESI-QTOF; MS2; CE:60 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.16)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Quercitrin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.1006
CH$SMILES: C(C1(C(C(C(C(O1)(OC2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])C4=C(C(=C(C(=C4[H])[H])O[H])O[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N
CH$LINK: CAS 522-12-3
CH$LINK: COMPTOX DTXSID50200230

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8808-1505.2
AC$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 366.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 445.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-006x-0090000000-b62d4ed30c4c4ccf8467
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  109.0309 35 35
  121.0313 29 29
  148.0182 23 23
  151.0054 37 37
  186.0353 24 24
  199.0411 21 21
  214.0274 24 24
  215.0373 31 31
  226.0295 41 41
  227.0365 116 116
  241.0166 837 837
  242.0223 170 170
  243.0321 367 367
  244.0353 28 28
  245.0251 61 61
  255.0322 351 351
  256.0370 20 20
  271.0276 999 999
  272.0320 69 69
  299.0233 28 28
  300.0306 43 43
//