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MassBank Record: MSBNK-RIKEN_NPDepo-CB000179

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

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

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
//

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