ACCESSION: MSBNK-NaToxAq-NA002654
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-004i-0329000000-a1f3fbd5f008f617b70c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0651 C6H8N+ 1 94.0651 -0.03
  95.0731 C6H9N+ 1 95.073 1.96
  106.0654 C7H8N+ 1 106.0651 2.34
  120.0808 C8H10N+ 1 120.0808 0.33
  121.0886 C8H11N+ 1 121.0886 0.2
  122.0966 C8H12N+ 1 122.0964 1.39
  138.0914 C8H12NO+ 1 138.0913 0.3
  139.0992 C8H13NO+ 1 139.0992 0.29
  164.1071 C10H14NO+ 1 164.107 0.71
  184.0967 C9H14NO3+ 1 184.0968 -0.9
  194.1176 C11H16NO2+ 1 194.1176 0.02
  195.1251 C11H17NO2+ 1 195.1254 -1.47
  210.1122 C11H16NO3+ 1 210.1125 -1.09
  237.136 C13H19NO3+ 1 237.1359 0.21
  238.1444 C13H20NO3+ 1 238.1438 2.46
  280.1547 C15H22NO4+ 1 280.1543 1.14
  298.1651 C15H24NO5+ 1 298.1649 0.83
  326.1599 C16H24NO6+ 1 326.1598 0.24
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  94.0651 4649.6 23
  95.0731 4221.5 21
  106.0654 1016.4 5
  120.0808 14227.1 73
  121.0886 38256.9 197
  122.0966 4847.4 24
  138.0914 6864.5 35
  139.0992 1332.7 6
  164.1071 5404.1 27
  184.0967 1450.1 7
  194.1176 9483.6 48
  195.1251 2585.3 13
  210.1122 3437.7 17
  237.136 32461.3 167
  238.1444 4842 24
  280.1547 12983.7 66
  298.1651 4812.5 24
  326.1599 193733 999
//