MassBank Record: NGA00803



 Napelline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00803
RECORD_TITLE: Napelline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 359.5132100000001 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: PUBCHEM CID: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 //