ACCESSION: MSBNK-NaToxAq-NA000511
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 121

CH$NAME: Monocrotaline
CH$NAME: (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0^{13,16}]hexadec-10-ene-3,7-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₃NO₆
CH$EXACT_MASS: 325.1525
CH$SMILES: C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
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$LINK: CHEBI 6980
CH$LINK: KEGG C10350
CH$LINK: PUBCHEM CID:9415
CH$LINK: INCHIKEY QVCMHGGNRFRMAD-XFGHUUIASA-N
CH$LINK: CHEMSPIDER 9044
CH$LINK: COMPTOX DTXSID9020902

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.930 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1599
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.11.0

PK$SPLASH: splash10-004i-0229000000-750a0892895909512fb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0651 C6H8N+ 1 94.0651 -0.17
  120.0808 C8H10N+ 1 120.0808 0.41
  121.0886 C8H11N+ 1 121.0886 0.17
  122.0965 C8H12N+ 1 122.0964 0.3
  138.0914 C8H12NO+ 1 138.0913 0.43
  164.1071 C10H14NO+ 1 164.107 0.38
  194.1175 C11H16NO2+ 1 194.1176 -0.1
  210.1125 C11H16NO3+ 1 210.1125 0.07
  237.1359 C13H19NO3+ 1 237.1359 -0.12
  238.1437 C13H20NO3+ 1 238.1438 -0.24
  280.1544 C15H22NO4+ 1 280.1543 0.19
  298.1646 C15H24NO5+ 1 298.1649 -1.04
  326.16 C16H24NO6+ 1 326.1598 0.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  94.0651 2712.3 17
  120.0808 7447.5 48
  121.0886 14065.1 91
  122.0965 1063.4 6
  138.0914 4328 28
  164.1071 3668.9 23
  194.1175 5353.7 34
  210.1125 2575.3 16
  237.1359 22082.1 143
  238.1437 2673.8 17
  280.1544 7934.3 51
  298.1646 1367.4 8
  326.16 153999.7 999
//