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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00658

Karakoline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00658
RECORD_TITLE: Karakoline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-004i-0009000000-07b6f9b2c22370c7acab
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  377.4 1.72 1
  377.5 3.98 3
  377.6 7.19 7
  377.7 11.78 11
  377.8 19.93 19
  377.9 34.5 34
  378.0 55.44 55
  378.1 77.82 77
  378.2 94.44 94
  378.3 100.0 99
  378.4 92.63 92
  378.5 73.29 73
  378.6 46.47 46
  378.7 20.44 20
  378.8 3.28 3
//

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