ACCESSION: MSBNK-RIKEN_NPDepo-NGA00148
RECORD_TITLE: Trachelanthamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-000i-0090000000-86232d955c4fdde4956c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  285.1 0.98 0
  285.2 2.7 2
  285.3 5.91 5
  285.4 9.02 9
  285.5 9.56 9
  285.6 8.0 7
  285.7 9.82 9
  285.8 22.29 22
  285.9 46.87 46
  286.0 76.33 76
  286.1 97.81 97
  286.2 99.87 99
  286.3 80.12 80
  286.4 48.04 47
  286.5 18.69 18
  286.6 2.38 2
//