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MassBank Record: MSBNK-RIKEN_NPDepo-CB000125

Ajmaline; LC-ESI-QQQ; MS; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-CB000125
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: 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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$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$SPLASH: splash10-004i-0009000000-daa66e2173d6262e63f5
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  324.5000 283462.8438 21
  324.6000 340040.6875 25
  324.7000 518151.6875 39
  324.8000 571057.1875 43
  324.9000 458819.6250 34
  325.0000 495773.0938 37
  325.1000 537776.1250 41
  325.2000 459393.4063 34
  325.3000 400864.6563 30
  325.4000 455950.5938 34
  326.2000 443211.9375 33
  326.3000 1637772.8750 127
  326.4000 7301751.5000 570
  326.5000 11070085.0000 865
  326.6000 12414756.0000 970
  326.7000 12237906.0000 956
  326.8000 11978316.0000 936
  326.9000 12096865.0000 945
  327.0000 12220693.0000 955
  327.1000 12135654.0000 948
  327.2000 12189822.0000 953
  327.3000 12396966.0000 969
  327.4000 12774764.0000 999
  327.5000 10967030.0000 857
  327.6000 8385451.5000 655
  327.7000 7947747.5000 621
  327.8000 7608739.5000 594
  327.9000 7305768.0000 570
  328.0000 8091890.0000 632
  328.1000 7988718.0000 624
  328.2000 7539193.5000 589
  328.3000 7472058.0000 583
  328.4000 6255118.5000 488
  328.5000 4795572.5000 374
  328.6000 2820627.7500 219
  328.7000 2429977.2500 189
  328.8000 2164187.2500 168
  328.9000 2065950.7500 160
  329.0000 1960943.2500 152
  329.1000 1770323.1250 137
  329.2000 1751043.1250 136
  329.3000 2562642.0000 199
  329.4000 1200413.5000 92
  329.5000 844765.2500 65
  329.6000 376649.8750 28
  329.7000 349336.4063 26
  356.5000 347041.1875 26
  368.4000 390191.8438 29
  368.5000 458245.9375 34
  368.7000 344631.1875 25
  653.0000 455032.4688 34
  688.8000 321678.7188 24
//

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