ACCESSION: MSBNK-RIKEN_NPDepo-NGA02054
RECORD_TITLE: Trichodesmine; 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$NAME: Trichodesmine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₂₇NO₆
CH$EXACT_MASS: 353.419
CH$SMILES: CC(C)[C@H]1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)[C@H]23
CH$IUPAC: InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12?,13-,14+,17?,18?/m0/s1
CH$LINK: CAS 548-90-3
CH$LINK: CHEMSPIDER 106367
CH$LINK: INCHIKEY SOODLZHDDSGRKL-YHRDOBKISA-N
CH$LINK: PUBCHEM CID:16397438

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$SPLASH: splash10-0udi-0009000000-db5e1207f7a4ad68c26b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  221.8 2.28 2
  221.9 3.35 3
  222.0 4.54 4
  222.1 5.49 5
  222.2 5.89 5
  222.3 5.58 5
  222.4 4.61 4
  222.5 3.17 3
  353.4 1.47 1
  353.5 3.8 3
  353.6 8.21 8
  353.7 15.82 15
  353.8 28.31 28
  353.9 46.58 46
  354.0 68.43 68
  354.1 88.2 88
  354.2 99.98 99
  354.3 100.0 99
  354.4 86.4 86
  354.5 60.54 60
  354.6 30.2 30
  354.7 6.88 6
  354.8 0.0 0
//