ACCESSION: MSBNK-UFZ-WANA096625AF82PH
RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0udl-6900000000-7320181423163e34ea37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0128 C2H3O2+ 1 59.0128 0.17
  65.0387 C5H5+ 1 65.0386 1.66
  74.0061 C2H4NS+ 1 74.0059 2.83
  76.0396 C2H6NO2+ 1 76.0393 3.26
  80.0497 C5H6N+ 1 80.0495 2.18
  85.9698 C2NOS+ 1 85.9695 3.67
  92.0498 C6H6N+ 2 92.0495 4.02
  93.0577 C6H7N+ 2 93.0573 3.88
  107.0608 C6H7N2+ 2 107.0604 4.03
  108.0685 C6H8N2+ 2 108.0682 2.86
  109.0764 C6H9N2+ 2 109.076 3.88
  117.0453 CH11NO3S+ 2 117.0454 -1.36
  117.9961 C3H4NO2S+ 1 117.9957 3.41
  118.053 C7H6N2+ 2 118.0525 3.79
  119.0608 C7H7N2+ 2 119.0604 3.18
  122.0064 H10O3S2+ 2 122.0066 -1.6
  135.0553 C7H7N2O+ 2 135.0553 0.38
  151.033 CH13NO3S2+ 2 151.0331 -0.84
  160.0511 C2H12N2O4S+ 3 160.0512 -0.59
  175.0209 C2H11N2O3S2+ 2 175.0206 1.98
  177.0125 C2H11NO4S2+ 2 177.0124 0.7
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.0128 1669.7 7
  65.0387 5636.1 24
  74.0061 45736.6 199
  76.0396 14140.1 61
  80.0497 1337.3 5
  85.9698 56081.6 244
  92.0498 57307.5 249
  93.0577 108155.9 470
  107.0608 9154.8 39
  108.0685 1666.3 7
  109.0764 21754.1 94
  117.0453 1142.6 4
  117.9961 3751.8 16
  118.053 69963 304
  119.0608 17184.5 74
  122.0064 7263.5 31
  135.0553 2013.3 8
  151.033 229451 999
  160.0511 38854.7 169
  175.0209 2969 12
  177.0125 1477.1 6
//