ACCESSION: MSBNK-UFZ-WANA0966237762PH
RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Thiophanate-methyl
CH$NAME: CID 3085
CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₄S₂
CH$EXACT_MASS: 342.045646928
CH$SMILES: COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC
CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
CH$LINK: CAS 23564-05-8
CH$LINK: CHEBI 35014
CH$LINK: KEGG C14432
CH$LINK: PUBCHEM CID:3085
CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2297683
CH$LINK: COMPTOX DTXSID1024338

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
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 8.979 min

MS$FOCUSED_ION: BASE_PEAK 343.054
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10717109
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 3.11.2

PK$SPLASH: splash10-0udi-3900000000-2edc48bcf5b484699c7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0126 C2H3O2+ 1 59.0128 -2.22
  65.0385 C5H5+ 1 65.0386 -0.56
  74.0059 C2H4NS+ 1 74.0059 -0.36
  76.0393 C2H6NO2+ 1 76.0393 -0.35
  80.0496 C5H6N+ 1 80.0495 1.99
  85.9696 C2NOS+ 1 85.9695 0.65
  92.0496 C6H6N+ 1 92.0495 1.11
  93.0574 C6H7N+ 1 93.0573 0.85
  107.0604 C6H7N2+ 1 107.0604 0.68
  108.0683 C6H8N2+ 1 108.0682 0.67
  109.0761 C6H9N2+ 1 109.076 1.01
  117.9959 C3H4NO2S+ 1 117.9957 1.79
  118.0527 C7H6N2+ 2 118.0525 0.95
  119.0605 C7H7N2+ 1 119.0604 0.74
  132.0558 C7H6N3+ 2 132.0556 1.49
  134.0714 C7H8N3+ 2 134.0713 1.14
  135.0136 C7H5NS+ 1 135.0137 -0.72
  135.0554 C7H7N2O+ 2 135.0553 0.61
  149.0171 C7H5N2S+ 2 149.0168 1.76
  150.0014 CH10O4S2+ 2 150.0015 -0.69
  150.0248 C7H6N2S+ 2 150.0246 1.23
  151.0326 C7H7N2S+ 2 151.0324 0.91
  152.0359 C2H8N4O2S+ 1 152.0362 -2.55
  160.0507 C8H6N3O+ 2 160.0505 0.77
  174.0129 C2H10N2O3S2+ 3 174.0127 0.67
  175.02 C2H11N2O3S2+ 2 175.0206 -3.34
  177.0121 C2H11NO4S2+ 2 177.0124 -1.8
  192.9891 C8H5N2S2+ 1 192.9889 0.99
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.0126 2277.5 3
  65.0385 3052.5 4
  74.0059 100408.3 157
  76.0393 35122.9 55
  80.0496 1333.2 2
  85.9696 95821.3 150
  92.0496 60251.2 94
  93.0574 153932.7 241
  107.0604 19512.7 30
  108.0683 1874 2
  109.0761 62163.3 97
  117.9959 13704.3 21
  118.0527 86699.2 136
  119.0605 29705.8 46
  132.0558 8016.7 12
  134.0714 11211.1 17
  135.0136 4261.8 6
  135.0554 6439.7 10
  149.0171 57653 90
  150.0014 1412.6 2
  150.0248 8312.8 13
  151.0326 635461.1 999
  152.0359 3701.6 5
  160.0507 84972.8 133
  174.0129 1985.6 3
  175.02 5980.1 9
  177.0121 5779.4 9
  192.9891 8392.1 13
//