ACCESSION: MSBNK-RIKEN_NPDepo-CB000041
RECORD_TITLE: Monocrotaline; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0903000000-a86d30d2c6df6b6c53f1
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
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//