ACCESSION: MSBNK-RIKEN_NPDepo-NGA00147
RECORD_TITLE: Trachelanthamine; 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: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

CH$NAME: Trachelanthamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₅H₂₇NO₄
CH$EXACT_MASS: 285.3867
CH$SMILES: CC(C)C(O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)C(C)O
CH$IUPAC: InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13-,15?/m0/s1
CH$LINK: CAS 14140-18-2
CH$LINK: CHEMSPIDER 24661
CH$LINK: INCHIKEY BWQSLRZZOVFVHJ-FMPXUHTOSA-N
CH$LINK: PUBCHEM CID:6732852

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$SPLASH: splash10-000i-0090000000-ddf93af6c0fcae5b5aaf
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  285.3 4.77 4
  285.4 7.11 7
  285.5 13.05 13
  285.6 23.69 23
  285.7 41.63 41
  285.8 66.61 66
  285.9 89.56 89
  286.0 99.71 99
  286.1 98.11 98
  286.2 94.9 94
  286.3 92.27 92
  286.4 80.57 80
  286.5 54.45 54
  286.6 23.71 23
  286.7 3.39 3
//