ACCESSION: MSBNK-RIKEN_NPDepo-NGA02178
RECORD_TITLE: Vanilloside; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000i-0009000000-6a117f4465d32a2d101f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  336.3 1.16 1
  336.4 3.69 3
  336.5 7.86 7
  336.6 14.92 14
  336.7 28.36 28
  336.8 50.59 50
  336.9 75.94 75
  337.0 93.76 93
  337.1 100.0 99
  337.2 98.15 98
  337.3 87.87 87
  337.4 64.36 64
  337.5 31.85 31
  337.6 5.71 5
  337.7 0.0 0
//