MassBank Record: CB000124



 Ajmaline; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000124
RECORD_TITLE: Ajmaline; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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$EXACT_MASS: 326.44242 CH$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$LINK: PUBCHEM CID:10469368 CH$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 50 326.8000 327103.2813 48 326.9000 432232.2188 63 327.2000 723482.1250 107 327.3000 5058614.5000 757 327.4000 6668073.5000 999 327.5000 6181392.5000 926 327.6000 5880761.0000 880 327.7000 5835499.5000 874 327.8000 6592306.5000 987 327.9000 5129300.0000 768 328.0000 1964393.5000 293 328.1000 834785.3750 124 328.3000 918815.4375 136 328.4000 2571079.2500 384 328.5000 3793492.7500 567 328.6000 4409732.0000 660 328.7000 4732119.0000 708 328.8000 4231850.0000 633 328.9000 1788336.0000 267 329.0000 541882.4375 80 329.1000 255664.1094 37 329.3000 170029.4844 24 329.4000 378731.8125 55 329.5000 706564.3750 104 329.6000 796890.2500 118 329.7000 843074.0000 125 329.8000 832062.8750 123 329.9000 295868.3438 43 345.3000 237166.2344 34 345.4000 869277.2500 129 345.5000 1594971.5000 238 345.6000 2048667.0000 306 345.7000 2242882.5000 335 345.8000 1926255.3750 287 345.9000 792247.4375 117 346.0000 191857.4375 27 346.4000 207875.9688 30 346.5000 456612.4688 67 346.6000 541906.7500 80 346.7000 615533.5000 91 346.8000 558873.2500 82 346.9000 226738.4375 33 363.4000 359796.5313 52 363.5000 697400.5000 103 363.6000 831260.6250 123 363.7000 878173.8125 130 363.8000 769860.5000 114 363.9000 416043.5625 61 364.5000 150170.4219 21 364.6000 199319.7969 28 364.7000 237919.7656 34 364.8000 203063.0938 29 368.6000 155104.8125 22 368.7000 165168.0313 23 368.8000 168400.8906 24 381.4000 270126.9063 39 381.5000 390739.6875 57 381.6000 401677.9375 59 381.7000 389888.8438 57 381.8000 362834.9063 53 381.9000 204108.2969 29 399.4000 159334.2969 22 399.5000 299465.7500 43 399.6000 337385.1563 49 399.7000 387360.9688 57 399.8000 332207.7813 48 399.9000 209577.4688 30 417.5000 213685.3438 31 417.6000 217598.8750 31 417.7000 219980.9688 31 417.8000 220685.8906 32 435.7000 150729.4844 21 653.5000 149854.4531 21 653.6000 323870.3438 47 653.7000 446063.1250 65 653.8000 545747.2500 80 653.9000 578829.4375 85 654.0000 401823.8125 59 654.1000 158070.2969 22 654.7000 216383.4844 31 654.8000 260987.3906 38 654.9000 263612.5938 38 655.0000 224307.6563 32 //