ACCESSION: MSBNK-RIKEN_NPDepo-NGA00803
RECORD_TITLE: Napelline; 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): 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$SPLASH: splash10-03di-0009000000-70ef9ea8144a43c290ea
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  341.7 1.68 1
  341.8 3.23 3
  341.9 5.94 5
  342.0 9.53 9
  342.1 12.96 12
  342.2 15.2 15
  342.3 15.8 15
  342.4 14.78 14
  342.5 12.06 12
  342.6 7.9 7
  342.7 3.48 3
  359.4 1.36 1
  359.5 3.64 3
  359.6 7.01 7
  359.7 11.93 11
  359.8 20.65 20
  359.9 35.83 35
  360.0 56.84 56
  360.1 78.27 78
  360.2 93.7 93
  360.3 100.0 99
  360.4 96.43 96
  360.5 81.56 81
  360.6 55.83 55
  360.7 26.58 26
  360.8 5.01 5
  360.9 0.0 0
//