ACCESSION: MSBNK-RIKEN_NPDepo-NGA02248
RECORD_TITLE: Piptanthine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from lysine, Piperidine alkaloids

CH$NAME: Piptanthine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₃₅N₃
CH$EXACT_MASS: 317.5221
CH$SMILES: C1CC[C@H](C23CC(C[C@@H]4CCCN[C@H]42)[C@@H]2CCCCN2C3)NC1
CH$IUPAC: InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16?,17-,18+,19+,20?/m0/s1
CH$LINK: CAS 7344-67-4
CH$LINK: CHEMSPIDER 391264
CH$LINK: INCHIKEY YUKCLPPRYNXRAF-HWRFPWLWSA-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$SPLASH: splash10-014i-0009000000-cc3939702167727ed3ea
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  317.4 1.56 1
  317.5 2.72 2
  317.6 5.46 5
  317.7 10.39 10
  317.8 18.49 18
  317.9 31.64 31
  318.0 50.51 50
  318.1 71.92 71
  318.2 89.95 89
  318.3 100.0 99
  318.4 99.94 99
  318.5 87.97 87
  318.6 63.82 63
  318.7 33.49 33
  318.8 8.46 8
  318.9 0.0 0
//