ACCESSION: MSBNK-RIKEN_NPDepo-NGA00380
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: 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$LINK: CHEMSPIDER 10469368
CH$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$SPLASH: splash10-004i-0009000000-a0ad71e275f0f4ec9713
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  157.7 2.08 2
  157.8 3.38 3
  157.9 5.01 5
  158.0 6.45 6
  158.1 7.13 7
  158.2 6.85 6
  158.3 5.74 5
  158.4 4.04 4
  158.5 2.15 2
  326.3 0.6 0
  326.4 2.22 2
  326.5 5.13 5
  326.6 8.99 8
  326.7 14.78 14
  326.8 25.73 25
  326.9 44.25 44
  327.0 67.64 67
  327.1 88.52 88
  327.2 100.0 99
  327.3 99.07 98
  327.4 85.54 85
  327.5 61.42 61
  327.6 33.02 32
  327.7 9.86 9
  327.8 0.0 0
//