ACCESSION: MSBNK-RIKEN_NPDepo-CB000124
RECORD_TITLE: Ajmaline; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0009000000-f9f8a46cd0af9d0b2e19
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  325.4000 287725.4063 42
  325.5000 389694.4688 57
  325.6000 431114.1250 63
  325.7000 429096.5938 63
  325.8000 340204.8438 50
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  327.2000 723482.1250 107
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  327.4000 6668073.5000 999
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  654.1000 158070.2969 22
  654.7000 216383.4844 31
  654.8000 260987.3906 38
  654.9000 263612.5938 38
  655.0000 224307.6563 32
//