ACCESSION: MSBNK-RIKEN_NPDepo-NGA02202
RECORD_TITLE: Vinervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-0009000000-76279ed03cbb30899357
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  306.4 0.9 0
  306.5 3.76 3
  306.6 9.09 9
  306.7 17.2 17
  306.8 29.2 29
  306.9 46.07 46
  307.0 66.26 66
  307.1 85.36 85
  307.2 98.2 98
  307.3 100.0 99
  307.4 86.91 86
  307.5 60.01 59
  307.6 28.76 28
  307.7 5.73 5
  307.8 0.0 0
  338.5 1.27 1
  338.6 3.01 3
  338.7 5.68 5
  338.8 10.0 9
  338.9 16.69 16
  339.0 25.14 25
  339.1 33.32 33
  339.2 39.02 38
  339.3 40.49 40
  339.4 36.13 36
  339.5 25.81 25
  339.6 12.92 12
  339.7 2.85 2
//