ACCESSION: MSBNK-RIKEN_NPDepo-NGA01091
RECORD_TITLE: Napelline N-oxide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$NAME: Napelline N-oxide
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₃NO₄
CH$EXACT_MASS: 375.5126
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$SPLASH: splash10-004i-0009000000-deac7ff522aa64a9ba7a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  375.4 1.23 1
  375.5 3.25 3
  375.6 6.36 6
  375.7 11.0 10
  375.8 18.99 18
  375.9 33.02 32
  376.0 53.38 53
  376.1 75.53 75
  376.2 92.63 92
  376.3 100.0 99
  376.4 95.26 95
  376.5 77.11 77
  376.6 48.58 48
  376.7 19.75 19
  376.8 1.43 1
//