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
//
