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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02196
RECORD_TITLE: Ajmaline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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$EXACT_MASS: 326.4424
CH$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$LINK: CHEMSPIDER 10469368
CH$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
//

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