ACCESSION: MSBNK-RIKEN_NPDepo-CB000179
RECORD_TITLE: Karakoline; 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): C22H35NO4
COMMENT: Bottle Name:Karakoline hydrochloride
COMMENT: PRIME Parent Name:Karakoline
COMMENT: PRIME in-house No.:V0337
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid
CH$NAME: Karacoline
CH$NAME: Carmicheline
CH$NAME: 20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol
CH$NAME: Karakoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C22H35NO4
CH$EXACT_MASS: 377.5286
CH$SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@@H](CC32)C14
CH$IUPAC: InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19?,20+,21+,22-/m1/s1
CH$LINK: CAS
39089-30-0
CH$LINK: CHEMSPIDER
148781 390344
CH$LINK: INCHIKEY
HKQZUYOVMYOFIT-DAKPKMGASA-N
CH$LINK: PUBCHEM
CID:11957575
AC$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$SPLASH: splash10-004i-0009000000-e4e999d714f1f995216b
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
220.8000 349791.7188 36
359.4000 242917.3438 24
359.5000 294721.0625 30
359.6000 866895.2500 91
359.7000 1493673.2500 158
359.8000 1402433.6250 148
359.9000 1111445.8750 117
360.0000 1187751.3750 125
360.1000 908664.9375 95
360.2000 1155549.2500 122
360.3000 2417039.0000 256
360.4000 4736071.5000 503
360.5000 1012272.3125 106
360.6000 480000.9375 50
360.7000 912631.8125 96
360.8000 252718.0469 25
377.3000 467166.6875 48
377.4000 2319499.2500 246
377.5000 5003258.0000 532
377.6000 7296154.0000 776
377.7000 7848261.5000 835
377.8000 7621911.5000 811
377.9000 7378760.0000 785
378.0000 7557739.5000 804
378.1000 7592275.0000 808
378.2000 7422863.0000 790
378.3000 7421930.5000 790
378.4000 6923961.0000 737
378.5000 9379737.0000 999
378.6000 8949674.0000 953
378.7000 3905812.2500 415
378.8000 2279829.5000 242
378.9000 2103183.2500 223
379.0000 4096926.7500 435
379.1000 7935300.0000 845
379.2000 2338867.0000 248
379.3000 1639983.7500 173
379.4000 1554811.0000 164
379.5000 1381898.7500 146
379.6000 702383.5000 73
379.7000 636345.4375 66
379.8000 481167.6875 50
379.9000 540671.8750 56
380.0000 499602.3438 52
380.1000 520603.9375 54
380.2000 593409.0000 62
380.3000 620711.0000 65
380.4000 524570.8750 54
380.5000 406495.6875 42
//