ACCESSION: MSBNK-RIKEN_NPDepo-NGA00146
RECORD_TITLE: Trachelanthamine; 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: 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$SPLASH: splash10-000i-0290000000-6fdb6c5bf90286799207
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  123.9 6.14 6
  124.0 7.72 7
  124.1 11.8 11
  124.2 16.06 16
  124.3 16.48 16
  124.4 11.96 11
  124.5 5.81 5
  141.5 2.94 2
  141.6 6.12 6
  141.7 9.59 9
  141.8 10.89 10
  141.9 9.44 9
  142.0 7.44 7
  142.1 6.97 6
  142.2 7.43 7
  142.3 6.91 6
  142.4 5.04 5
  285.4 3.77 3
  285.5 5.04 5
  285.6 9.41 9
  285.7 20.24 20
  285.8 39.39 39
  285.9 63.72 63
  286.0 86.22 86
  286.1 99.58 99
  286.2 97.79 97
  286.3 78.42 78
  286.4 47.34 47
  286.5 18.01 17
  286.6 2.47 2
//