MassBank Record: NGA01092



 Napelline N-oxide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01092
RECORD_TITLE: Napelline N-oxide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Napelline N-oxide CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C22H33NO4 CH$EXACT_MASS: 375.51261000000005 CH$SMILES: C=C1[C@H]2C[C@]3(C4CC5[C@@]6(C)CC[C@H](O)[C@]5(C3C[C@@H]2O)C4[N+]([O-])(CC)C6)[C@@H]1O CH$IUPAC: InChI=1S/C22H33NO4/c1-4-23(27)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+,23?/m1/s1 CH$LINK: CAS 74047-88-4 CH$LINK: INCHIKEY DEMQJEXKIJFBRD-LGTBQFFLSA-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: splash10-004i-0009000000-c226b36155e8833d2c22 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 375.4 1.16 1 375.5 3.24 3 375.6 6.55 6 375.7 11.61 11 375.8 20.42 20 375.9 35.7 35 376.0 57.29 57 376.1 79.61 79 376.2 95.12 95 376.3 100.0 99 376.4 94.09 93 376.5 77.23 77 376.6 50.88 50 376.7 22.69 22 376.8 3.11 3 //