ACCESSION: MSBNK-RIKEN_NPDepo-NGA01475
RECORD_TITLE: Monocrotaline; 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$NAME: Monocrotaline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₆H₂₃NO₆
CH$EXACT_MASS: 325.3648
CH$SMILES: C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23
CH$IUPAC: InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12?,15?,16?/m0/s1
CH$LINK: CAS 315-22-0
CH$LINK: CHEMSPIDER 9044
CH$LINK: INCHIKEY QVCMHGGNRFRMAD-XRQQVQNLSA-N

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$SPLASH: splash10-004i-0009000000-67ca87c8a96d4be4c5f1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  325.3 0.51 0
  325.4 1.68 1
  325.5 4.15 4
  325.6 8.51 8
  325.7 16.09 16
  325.8 29.01 28
  325.9 48.18 48
  326.0 70.56 70
  326.1 89.8 89
  326.2 100.0 99
  326.3 97.49 97
  326.4 80.64 80
  326.5 52.4 52
  326.6 22.65 22
  326.7 2.78 2
//