ACCESSION: MSBNK-RIKEN_NPDepo-NGA02203
RECORD_TITLE: Vinervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Strychnos alkaloids, Indole alkaloids

CH$NAME: Vinervine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₂N₂O₃
CH$EXACT_MASS: 338.4099
CH$SMILES: C/C=C1\CN2CCC34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1c(O)cccc14
CH$IUPAC: InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3+/t12-,15+,20?/m0/s1
CH$LINK: CAS 1963-86-6
CH$LINK: INCHIKEY FAJVFJABOWWACZ-XMOBNUJDSA-N

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+H]+

PK$SPLASH: splash10-000i-0009000000-a169ab640dce3ed0f5e4
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  306.4 0.44 0
  306.5 2.02 2
  306.6 4.89 4
  306.7 9.38 9
  306.8 16.36 16
  306.9 26.24 26
  307.0 37.58 37
  307.1 47.66 47
  307.2 54.1 54
  307.3 54.68 54
  307.4 47.11 47
  307.5 31.83 31
  307.6 14.43 14
  307.7 2.17 2
  338.4 0.6 0
  338.5 2.56 2
  338.6 6.29 6
  338.7 12.37 12
  338.8 22.34 22
  338.9 37.93 37
  339.0 58.34 58
  339.1 79.23 79
  339.2 94.83 94
  339.3 100.0 99
  339.4 90.71 90
  339.5 66.69 66
  339.6 35.46 35
  339.7 9.67 9
  339.8 0.0 0
//