ACCESSION: MSBNK-RIKEN_NPDepo-NGA02164
RECORD_TITLE: Karasamine; 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: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Karasamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₃H₃₇NO₄
CH$EXACT_MASS: 391.5556
CH$SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@H](CC32)[C@@H]14
CH$IUPAC: InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(25)23-13-8-12-15(27-3)10-22(26,18(13)19(12)28-4)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13?,14+,15+,16?,17+,18?,19+,20-,21+,22+,23-/m1/s1
CH$LINK: CAS 84714-33-0
CH$LINK: CHEMSPIDER 2342881
CH$LINK: INCHIKEY PEUHZLSMLRCFJM-RRSXYISTSA-N
CH$LINK: PUBCHEM CID:25083394

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$SPLASH: splash10-0006-0009000000-de9e7f16d47b34ac2f50
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  373.6 1.45 1
  373.7 3.19 3
  373.8 5.85 5
  373.9 9.69 9
  374.0 14.99 14
  374.1 21.34 21
  374.2 27.2 27
  374.3 30.56 30
  374.4 29.84 29
  374.5 24.62 24
  374.6 16.21 16
  374.7 7.5 7
  374.8 1.47 1
  391.4 0.39 0
  391.5 2.55 2
  391.6 6.73 6
  391.7 12.36 12
  391.8 19.53 19
  391.9 30.5 30
  392.0 47.64 47
  392.1 69.31 69
  392.2 89.13 89
  392.3 100.0 99
  392.4 97.71 97
  392.5 81.56 81
  392.6 55.03 54
  392.7 26.61 26
  392.8 6.0 5
  392.9 0.0 0
//