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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00660

Karakoline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00660
RECORD_TITLE: Karakoline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0009000000-52800f49c4ad9a45d797
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  359.6 2.04 2
  359.7 3.58 3
  359.8 6.37 6
  359.9 10.83 10
  360.0 16.44 16
  360.1 21.86 21
  360.2 25.76 25
  360.3 27.26 27
  360.4 25.65 25
  360.5 20.5 20
  360.6 12.71 12
  360.7 4.99 4
  360.8 0.36 0
  377.4 1.62 1
  377.5 3.5 3
  377.6 6.55 6
  377.7 11.82 11
  377.8 21.51 21
  377.9 37.52 37
  378.0 58.82 58
  378.1 80.41 80
  378.2 95.66 95
  378.3 100.0 99
  378.4 91.91 91
  378.5 72.23 72
  378.6 45.19 45
  378.7 19.11 19
  378.8 2.53 2
//

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