ACCESSION: MSBNK-RIKEN_NPDepo-NGA00259
RECORD_TITLE: Ormosanine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C20H35N3
COMMENT: Bottle Name:Ormosanine
COMMENT: PRIME Parent Name:Ormosanine
COMMENT: PRIME in-house No.:V0309
COMMENT: SubCategory_DNP: Alkaloids derived from lysine, More complex lysine-derived alkaloids, Ormosia alkaloids

CH$NAME: 1-((2R)(2-piperidyl))(1S,10S,2R)-3,15-diazatetracyclo(7.7.1.0(2,7).0(10,15))heptadecane
CH$NAME: Ormosanine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₃₅N₃
CH$EXACT_MASS: 317.5221
CH$SMILES: C1CCC([C@@]23CC(CC4CCCN[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 5001-21-8
CH$LINK: CHEMSPIDER 391262 13183720
CH$LINK: INCHIKEY YUKCLPPRYNXRAF-GYKGFCEISA-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$SPLASH: splash10-014i-0009000000-a4db4be5427b504b6850
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  317.5 1.82 1
  317.6 3.38 3
  317.7 6.71 6
  317.8 13.6 13
  317.9 27.06 27
  318.0 48.04 47
  318.1 71.92 71
  318.2 90.89 90
  318.3 100.0 99
  318.4 97.97 97
  318.5 83.47 83
  318.6 56.98 56
  318.7 26.37 26
  318.8 4.12 4
//