ACCESSION: MSBNK-RIKEN_NPDepo-NGA00145
RECORD_TITLE: Trachelanthamine; 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 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$SPLASH: splash10-0006-0910000000-abfc209af32adec9f70b
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  123.4 4.37 4
  123.5 8.13 8
  123.6 16.78 16
  123.7 29.31 29
  123.8 39.26 39
  123.9 40.06 40
  141.4 5.36 5
  141.5 7.29 7
  141.6 10.4 10
  141.7 17.67 17
  141.8 35.03 34
  141.9 63.18 63
  142.0 90.17 90
  142.1 98.3 98
  142.2 80.54 80
  142.3 47.38 47
  142.4 18.15 18
  142.5 1.2 1
  285.2 2.79 2
  285.3 4.8 4
  285.4 9.31 9
  285.5 14.9 14
  285.6 18.64 18
  285.7 18.6 18
  285.8 15.2 15
  285.9 10.34 10
  286.0 5.93 5
//