MassBank Record: NGA02202



 Vinervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02202
RECORD_TITLE: Vinervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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: splash10-0a4i-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 //