ACCESSION: MSBNK-NaToxAq-NA002656
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2249

CH$NAME: Monocrotaline
CH$NAME: (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]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]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.634 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1594
MS$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 2.14.1

PK$SPLASH: splash10-00di-1922000000-27e5a5d86f025ed88c49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0652 C6H8N+ 1 94.0651 0.86
  95.073 C6H9N+ 1 95.073 0.43
  106.0651 C7H8N+ 1 106.0651 -0.61
  120.0808 C8H10N+ 1 120.0808 0.08
  121.0886 C8H11N+ 1 121.0886 0.14
  122.0963 C8H12N+ 1 122.0964 -1.11
  138.0913 C8H12NO+ 1 138.0913 -0.03
  139.0987 C8H13NO+ 1 139.0992 -3.22
  140.1074 C8H14NO+ 1 140.107 2.57
  164.1069 C10H14NO+ 1 164.107 -0.41
  184.0967 C9H14NO3+ 1 184.0968 -0.48
  194.1174 C11H16NO2+ 1 194.1176 -0.77
  195.1258 C11H17NO2+ 1 195.1254 2.05
  210.112 C11H16NO3+ 1 210.1125 -2.25
  212.1281 C11H18NO3+ 1 212.1281 0.07
  237.1358 C13H19NO3+ 1 237.1359 -0.43
  238.1439 C13H20NO3+ 1 238.1438 0.47
  280.1547 C15H22NO4+ 1 280.1543 1.46
  298.1642 C15H24NO5+ 1 298.1649 -2.44
  326.1597 C16H24NO6+ 1 326.1598 -0.22
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  94.0652 8981.3 157
  95.073 8510.3 148
  106.0651 1574.4 27
  120.0808 25270.5 441
  121.0886 57125.1 999
  122.0963 5394 94
  138.0913 10205.4 178
  139.0987 2156.8 37
  140.1074 1936.5 33
  164.1069 7299.2 127
  184.0967 3279.4 57
  194.1174 11438.8 200
  195.1258 2566.3 44
  210.112 2638.3 46
  212.1281 1223.6 21
  237.1358 17152.5 299
  238.1439 2958.6 51
  280.1547 7457 130
  298.1642 3347.6 58
  326.1597 39477.5 690
//