ACCESSION: MSBNK-BS-BS003305
RECORD_TITLE: Vitexin; LC-ESI-QTOF; MS2; CE:70 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Vitexin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.1056
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])[H])O[H])[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: CAS 3681-93-4
CH$LINK: COMPTOX DTXSID90190287
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-N
CH$LINK: PUBCHEM CID:5280441

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8815-2005.32
AC$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 297 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 431.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0920000000-ff12e5d6160ba3267209
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  117.0339 999 999
  118.0376 94 94
  119.0491 71 71
  121.0293 99 99
  135.0437 147 147
  145.0311 38 38
  145.0358 38 38
  149.0246 34 34
  159.0436 70 70
  161.0233 147 147
  163.0200 67 67
  197.0597 32 32
  224.0454 37 37
  225.0539 38 38
  237.0564 38 38
  239.0523 31 31
  253.0508 50 50
  269.0446 36 36
  281.0462 54 54
  282.0501 35 35
  283.0594 121 121
  284.0614 37 37
//