MassBank Record: NGA02196



 Ajmaline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02196
RECORD_TITLE: Ajmaline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: CCC1[C@@H]2CC3C4N(C)c5ccccc5C45C[C@@H](C2[C@@H]5O)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-PSOGFBMNSA-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-0009000000-6b91a3a33ee28375447b PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 157.7 1.92 1 157.8 3.31 3 157.9 4.92 4 158.0 6.3 6 158.1 7.11 7 158.2 7.18 7 158.3 6.44 6 158.4 4.93 4 158.5 2.96 2 326.4 0.28 0 326.5 1.94 1 326.6 5.83 5 326.7 12.48 12 326.8 22.83 22 326.9 38.21 38 327.0 58.31 58 327.1 79.18 79 327.2 94.8 94 327.3 100.0 99 327.4 91.37 91 327.5 68.56 68 327.6 37.92 37 327.7 11.44 11 327.8 0.0 0 //