ACCESSION: MSBNK-RIKEN_NPDepo-NGA02245
RECORD_TITLE: Piptanthine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-014i-1009000000-ab43ed56cabbbc07f4f3
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  83.7 2.04 2
  83.8 3.4 3
  83.9 4.61 4
  84.0 5.22 5
  84.1 5.26 5
  84.2 4.85 4
  84.3 3.89 3
  84.4 2.45 2
  97.7 2.59 2
  97.8 4.07 4
  97.9 5.71 5
  98.0 7.18 7
  98.1 7.98 7
  98.2 7.5 7
  98.3 5.57 5
  98.4 2.93 2
  317.5 2.55 2
  317.6 3.73 3
  317.7 6.57 6
  317.8 13.44 13
  317.9 26.67 26
  318.0 46.87 46
  318.1 70.64 70
  318.2 90.55 90
  318.3 100.0 99
  318.4 97.16 97
  318.5 82.87 82
  318.6 58.73 58
  318.7 30.32 30
  318.8 7.76 7
  318.9 0.0 0
//