ACCESSION: MSBNK-NaToxAq-NA000562
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 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 CID
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 0.963 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$SPLASH: splash10-001r-0490000000-87da30132aa2b93e3b56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0652 C6H8N+ 1 94.0651 0.94
  106.0651 C7H8N+ 1 106.0651 -0.32
  108.0808 C7H10N+ 1 108.0808 0.26
  110.06 C6H8NO+ 1 110.06 0.04
  120.0808 C8H10N+ 1 120.0808 0.43
  121.0886 C8H11N+ 1 121.0886 0.12
  122.0964 C8H12N+ 1 122.0964 0.01
  136.0757 C8H10NO+ 1 136.0757 -0.2
  136.1121 C9H14N+ 1 136.1121 0.18
  138.0913 C8H12NO+ 1 138.0913 0.06
  139.0993 C8H13NO+ 1 139.0992 0.69
  140.1068 C8H14NO+ 1 140.107 -1.52
  146.0965 C10H12N+ 1 146.0964 0.32
  148.1121 C10H14N+ 1 148.1121 0.39
  156.102 C8H14NO2+ 1 156.1019 0.84
  164.107 C10H14NO+ 1 164.107 -0.05
  166.0861 C9H12NO2+ 1 166.0863 -1.1
  180.1019 C10H14NO2+ 1 180.1019 0.07
  182.1175 C10H16NO2+ 1 182.1176 -0.43
  184.0969 C9H14NO3+ 1 184.0968 0.54
  192.1019 C11H14NO2+ 1 192.1019 0.06
  194.1176 C11H16NO2+ 1 194.1176 0.22
  195.1255 C11H17NO2+ 1 195.1254 0.38
  208.0969 C11H14NO3+ 1 208.0968 0.2
  210.1125 C11H16NO3+ 1 210.1125 -0.08
  212.1278 C11H18NO3+ 1 212.1281 -1.44
  228.1231 C11H18NO4+ 1 228.123 0.11
  237.136 C13H19NO3+ 1 237.1359 0.22
  238.1438 C13H20NO3+ 1 238.1438 -0.04
  252.1229 C13H18NO4+ 1 252.123 -0.47
  254.1389 C13H20NO4+ 1 254.1387 0.87
  280.1543 C15H22NO4+ 1 280.1543 0.05
  298.165 C15H24NO5+ 1 298.1649 0.25
  308.1495 C16H22NO5+ 1 308.1492 0.73
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  94.0652 6109.3 11
  106.0651 8702.9 15
  108.0808 5260.9 9
  110.06 5316.4 9
  120.0808 121800.8 220
  121.0886 72899 131
  122.0964 47240.8 85
  136.0757 8768.9 15
  136.1121 3912.8 7
  138.0913 20061.4 36
  139.0993 5297.5 9
  140.1068 5586.1 10
  146.0965 4979.9 9
  148.1121 12494.2 22
  156.102 2053.4 3
  164.107 107493.6 194
  166.0861 4142.5 7
  180.1019 8347.9 15
  182.1175 14621.5 26
  184.0969 6972.7 12
  192.1019 13402.8 24
  194.1176 100710.6 182
  195.1255 4337.6 7
  208.0969 9190.9 16
  210.1125 69826.4 126
  212.1278 3279.9 5
  228.1231 29844.8 53
  237.136 201406.5 364
  238.1438 119778.8 216
  252.1229 11557.4 20
  254.1389 5576.5 10
  280.1543 552446.9 999
  298.165 49258.3 89
  308.1495 17605.9 31
//