ACCESSION: MSBNK-RIKEN_NPDepo-NGA02177
RECORD_TITLE: Vanilloside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Glycosides, Benzaldehydes

CH$NAME: Vanilloside
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₁₄H₁₈O₈
CH$EXACT_MASS: 314.2948
CH$SMILES: COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11+,12+,13-,14-/m1/s1
CH$LINK: CAS 494-08-6
CH$LINK: CHEMSPIDER 4954574
CH$LINK: INCHIKEY LPRNQMUKVDHCFX-MBJXGIAVSA-N
CH$LINK: PUBCHEM CID:5293141

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+

PK$SPLASH: splash10-000i-0009000000-83546c9e31bf9a5286df
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  336.2 0.08 0
  336.3 1.47 1
  336.4 6.08 6
  336.5 12.8 12
  336.6 21.14 21
  336.7 31.87 31
  336.8 46.16 46
  336.9 63.39 63
  337.0 80.73 80
  337.1 94.45 94
  337.2 100.0 99
  337.3 91.62 91
  337.4 66.98 66
  337.5 33.84 33
  337.6 7.05 7
  337.7 0.0 0
//