ACCESSION: MSBNK-BS-BS003304
RECORD_TITLE: Vitexin; LC-ESI-QTOF; MS2; CE:60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8815-2005.3
AC$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$SPLASH: splash10-00lr-0980000000-a7106606775ccbb5f877
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  117.0341 999 999
  118.0372 80 80
  119.0499 89 89
  121.0288 184 184
  125.0242 34 34
  133.0276 34 34
  135.0437 198 198
  136.0313 31 31
  145.0287 36 36
  148.0176 39 39
  149.0235 67 67
  159.0437 153 153
  161.0240 233 233
  163.0297 120 120
  165.0189 43 43
  169.0633 29 29
  196.0523 34 34
  197.0600 31 31
  211.0671 43 43
  215.0701 38 38
  223.0385 30 30
  224.0464 67 67
  225.0539 53 53
  237.0542 73 73
  238.0619 37 37
  239.0643 129 129
  240.0508 55 55
  241.0504 39 39
  253.0487 70 70
  254.0551 34 34
  268.0373 121 121
  269.0439 69 69
  281.0449 150 150
  282.0522 91 91
  283.0600 916 916
  284.0630 150 150
  293.0438 92 92
  295.0598 31 31
  311.0540 32 32
//