ACCESSION: MSBNK-NaToxAq-NA000563
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 55%; 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 131

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.963 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1597
MS$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$SPLASH: splash10-00di-1921000000-754e109bb7a8d80015a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0651 C6H8N+ 1 94.0651 -0.36
  95.0729 C6H9N+ 1 95.073 -0.17
  108.0807 C7H10N+ 1 108.0808 -1.08
  120.0808 C8H10N+ 1 120.0808 0.05
  121.0886 C8H11N+ 1 121.0886 -0.26
  122.0963 C8H12N+ 1 122.0964 -1.43
  138.0913 C8H12NO+ 1 138.0913 -0.16
  139.0994 C8H13NO+ 1 139.0992 1.9
  140.1067 C8H14NO+ 1 140.107 -1.96
  156.1014 C8H14NO2+ 1 156.1019 -3.36
  164.1068 C10H14NO+ 1 164.107 -1.35
  184.0966 C9H14NO3+ 1 184.0968 -1.04
  194.1174 C11H16NO2+ 1 194.1176 -0.65
  195.1251 C11H17NO2+ 1 195.1254 -1.58
  210.1126 C11H16NO3+ 1 210.1125 0.71
  212.1285 C11H18NO3+ 1 212.1281 1.94
  237.1359 C13H19NO3+ 1 237.1359 -0.04
  238.1439 C13H20NO3+ 1 238.1438 0.6
  280.1543 C15H22NO4+ 1 280.1543 -0.06
  298.1653 C15H24NO5+ 1 298.1649 1.37
  326.1598 C16H24NO6+ 1 326.1598 -0.06
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  94.0651 10418.1 155
  95.0729 10283.8 153
  108.0807 1305.3 19
  120.0808 33681.2 501
  121.0886 67105.6 999
  122.0963 8737.3 130
  138.0913 11268.5 167
  139.0994 2110.5 31
  140.1067 1684 25
  156.1014 1705.1 25
  164.1068 8398.8 125
  184.0966 3463.2 51
  194.1174 15773.8 234
  195.1251 3657 54
  210.1126 2040.5 30
  212.1285 1319 19
  237.1359 18763 279
  238.1439 3849.2 57
  280.1543 7612.7 113
  298.1653 3521.6 52
  326.1598 30703.3 457
//