MassBank Record: NGA02204



 Vinervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02204
RECORD_TITLE: Vinervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 338.40994 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 //