ACCESSION: MSBNK-RIKEN_NPDepo-NGA01574
RECORD_TITLE: Monticoline; 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: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Monticoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₃NO₆
CH$EXACT_MASS: 407.5114
CH$SMILES: CCN1C[C@]23O[C@H]2C[C@H](O)[C@@]24C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)(CC32)C14
CH$IUPAC: InChI=1S/C22H33NO6/c1-4-23-9-19-13-8-21(26)18(23)22(13,14(24)6-15(19)29-19)11-5-10-12(27-2)7-20(21,25)16(11)17(10)28-3/h10-18,24-26H,4-9H2,1-3H3/t10-,11?,12+,13?,14+,15+,16?,17+,18?,19-,20-,21-,22-/m1/s1
CH$LINK: CAS 81037-22-1
CH$LINK: INCHIKEY QMPMWGJFHADPSW-LRJOOASDSA-N

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$SPLASH: splash10-0a4i-0000900000-08139570486c663d3091
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  407.3 0.42 0
  407.4 1.5 1
  407.5 4.14 4
  407.6 8.71 8
  407.7 15.46 15
  407.8 25.58 25
  407.9 40.85 40
  408.0 60.9 60
  408.1 81.33 81
  408.2 95.92 95
  408.3 100.0 99
  408.4 91.28 91
  408.5 70.11 70
  408.6 41.68 41
  408.7 15.79 15
  408.8 0.92 0
//