MassBank Record: MSBNK-RIKEN_NPDepo-NGA02193
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02193
RECORD_TITLE: Ajmaline; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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-ef93791b0fa46a8481bf
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
326.4 0.26 0
326.5 1.86 1
326.6 5.61 5
326.7 12.47 12
326.8 23.86 23
326.9 40.92 40
327.0 62.18 62
327.1 82.74 82
327.2 96.75 96
327.3 100.0 99
327.4 89.78 89
327.5 66.12 66
327.6 35.58 35
327.7 10.0 9
327.8 0.0 0
//