ACCESSION: MSBNK-RIKEN_NPDepo-NGA02204
RECORD_TITLE: Vinervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-000i-0009000000-090d175802bf5eb8b548
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  306.7 2.03 2
  306.8 3.68 3
  306.9 5.9 5
  307.0 8.33 8
  307.1 10.43 10
  307.2 11.82 11
  307.3 12.07 12
  307.4 10.64 10
  307.5 7.46 7
  307.6 3.61 3
  338.4 0.68 0
  338.5 3.0 2
  338.6 6.99 6
  338.7 12.81 12
  338.8 21.99 21
  338.9 36.88 36
  339.0 57.49 57
  339.1 79.4 79
  339.2 95.69 95
  339.3 100.0 99
  339.4 88.34 88
  339.5 62.04 61
  339.6 30.48 30
  339.7 6.49 6
  339.8 0.0 0
//