ACCESSION: MSBNK-RIKEN_NPDepo-NGA00804
RECORD_TITLE: Napelline; 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): C22H33NO3
COMMENT: Bottle Name:Napelline
COMMENT: PRIME Parent Name:Napelline
COMMENT: PRIME in-house No.:V0349
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Luciculine
CH$NAME: (5S,6S,10S,1R,2R,3R,9R,13R)-15-ethyl-13-methyl-4-methylene-15-azahexacyclo(7.7.2.1(2,5).0(2,8).0(9,16).0(13,18))nonadecane-3,6,10-triol
CH$NAME: Napelline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₃NO₃
CH$EXACT_MASS: 359.5132
CH$SMILES: C=C1[C@@H]2C[C@]3(C(C[C@@H]2O)[C@]24C5C[C@H]3[C@H]2N(CC)C[C@]5(C)CC[C@@H]4O)[C@@H]1O
CH$IUPAC: InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15?,16?,17-,18+,19+,20-,21-,22-/m0/s1
CH$LINK: CAS 5008-52-6
CH$LINK: CHEMSPIDER 16735924
CH$LINK: INCHIKEY AZAZKLKDEOMJBJ-LVXADFIOSA-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$SPLASH: splash10-0006-0009000000-3f4f618607fd452c1e6f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  341.4 1.15 1
  341.5 3.3 3
  341.6 6.89 6
  341.7 12.74 12
  341.8 22.66 22
  341.9 38.17 38
  342.0 58.2 58
  342.1 78.42 78
  342.2 93.48 93
  342.3 100.0 99
  342.4 96.15 96
  342.5 80.17 80
  342.6 53.34 53
  342.7 24.0 23
  342.8 3.34 3
  359.4 0.72 0
  359.5 1.96 1
  359.6 4.05 4
  359.7 7.01 7
  359.8 11.97 11
  359.9 20.84 20
  360.0 33.71 33
  360.1 47.38 47
  360.2 57.51 57
  360.3 61.87 61
  360.4 60.19 60
  360.5 51.77 51
  360.6 36.53 36
  360.7 18.33 18
  360.8 4.05 4
//