MassBank Record: NGA00379



 Ajmaline; 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: NGA00379
RECORD_TITLE: Ajmaline; 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: Formula(Parent): C20H26N2O2
COMMENT: Bottle Name:Ajmaline
COMMENT: PRIME Parent Name:Ajmaline
COMMENT: PRIME in-house No.:V0319
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Ajmaline alkaloids, Indole alkaloids

CH$NAME: Ajmalin CH$NAME: Cardiorythmine CH$NAME: Raugalline CH$NAME: Rauwolfine CH$NAME: Tachmalin CH$NAME: Ajmalan-17,21-diol CH$NAME: (13S,16S,18S,1R,14R,17R)-13-ethyl-8-methyl-8,15-diazahexacyclo(14.2.1.0(1,9).0(2,7).0(10,15).0(12,17))nonadeca-2(7),3,5-triene-14,18-diol CH$NAME: Ajmaline CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C20H26N2O2 CH$EXACT_MASS: 326.44242 CH$SMILES: CC[C@H]1C2CC3C4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)N3[C@@H]1O CH$IUPAC: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14?,15-,16?,17?,18?,19+,20+/m0/s1 CH$LINK: CAS 4360-12-7 CH$LINK: PUBCHEM CID:10469368 CH$LINK: INCHIKEY CJDRUOGAGYHKKD-GHVJXGQCSA-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: splash10-004i-0009000000-02058cf7d31f124fba0e PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 326.3 0.51 0 326.4 1.83 1 326.5 4.41 4 326.6 8.43 8 326.7 15.27 15 326.8 27.82 27 326.9 47.43 47 327.0 70.59 70 327.1 90.09 89 327.2 100.0 99 327.3 98.13 98 327.4 84.43 84 327.5 60.7 60 327.6 32.9 32 327.7 10.24 10 327.8 0.0 0 //