ACCESSION: MSBNK-UFZ-WANA0966213166PH
RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0udi-2900000000-4ca33ce91f98ba147fa2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0126 C2H3O2+ 1 59.0128 -3.45
  74.0059 C2H4NS+ 1 74.0059 -0.57
  76.0393 C2H6NO2+ 1 76.0393 -0.55
  85.9696 C2NOS+ 1 85.9695 0.47
  92.0495 C6H6N+ 1 92.0495 0.7
  93.0574 C6H7N+ 1 93.0573 0.61
  107.0605 C6H7N2+ 1 107.0604 0.9
  109.0761 C6H9N2+ 1 109.076 0.8
  117.0453 CH11NO3S+ 2 117.0454 -1.1
  117.9958 C3H4NO2S+ 1 117.9957 0.82
  118.0526 C7H6N2+ 1 118.0525 0.5
  119.0604 C7H7N2+ 1 119.0604 0.3
  122.0063 H10O3S2+ 2 122.0066 -2.72
  132.0557 C7H6N3+ 2 132.0556 0.45
  134.0714 C7H8N3+ 2 134.0713 0.91
  135.0136 C7H5NS+ 1 135.0137 -0.72
  135.0554 C7H7N2O+ 2 135.0553 0.72
  149.017 C7H5N2S+ 2 149.0168 1.65
  150.002 CH10O4S2+ 1 150.0015 3.58
  150.0246 C7H6N2S+ 2 150.0246 0.11
  151.0326 C7H7N2S+ 2 151.0324 0.71
  152.0357 C2H8N4O2S+ 1 152.0362 -3.46
  160.0506 C8H6N3O+ 2 160.0505 0.68
  174.0126 C2H10N2O3S2+ 3 174.0127 -0.9
  175.02 C2H11N2O3S2+ 2 175.0206 -2.99
  177.0119 C8H5N2OS+ 3 177.0117 1.15
  192.0772 C9H10N3O2+ 2 192.0768 2.13
  192.9891 C8H5N2S2+ 1 192.9889 1.07
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.0126 2984.8 2
  74.0059 166012.7 128
  76.0393 71136.5 54
  85.9696 140458.5 108
  92.0495 44529.1 34
  93.0574 147203.1 113
  107.0605 22928 17
  109.0761 113253.5 87
  117.0453 1690.6 1
  117.9958 34228.5 26
  118.0526 70410.6 54
  119.0604 28044.2 21
  122.0063 2243 1
  132.0557 5338.6 4
  134.0714 20146.9 15
  135.0136 4575.2 3
  135.0554 14486.7 11
  149.017 80136.2 61
  150.002 1581.1 1
  150.0246 10918.3 8
  151.0326 1293557.2 999
  152.0357 25609.6 19
  160.0506 148187 114
  174.0126 1583 1
  175.02 6934 5
  177.0119 12787.8 9
  192.0772 1791.2 1
  192.9891 20863.3 16
//