ACCESSION: MSBNK-RIKEN_NPDepo-NGA00659
RECORD_TITLE: Karakoline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-004i-0009000000-5335db2ce0769f411613
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  377.3 0.77 0
  377.4 2.05 2
  377.5 4.17 4
  377.6 6.89 6
  377.7 10.76 10
  377.8 18.28 18
  377.9 32.74 32
  378.0 54.24 54
  378.1 77.37 77
  378.2 94.38 94
  378.3 100.0 99
  378.4 92.33 92
  378.5 71.97 71
  378.6 43.78 43
  378.7 17.42 17
  378.8 1.52 1
//