ACCESSION: MSBNK-LCSB-LU080504
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 805
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7980
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7977
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Thiophanate-methyl
CH$NAME: N'-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₄S₂
CH$EXACT_MASS: 342.0456
CH$SMILES: COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1
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: CHEMSPIDER 2297683
CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N
CH$LINK: KEGG C14432
CH$LINK: PUBCHEM CID:3032791

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.164 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8533485.90625
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 2.99.2

PK$SPLASH: splash10-0udi-2900000000-b11b36ee252992f402e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9747 CNS+ 1 57.9746 1.75
  65.0385 C5H5+ 1 65.0386 -0.8
  74.0058 C2H4NS+ 1 74.0059 -0.84
  76.0393 C2H6NO2+ 1 76.0393 -0.39
  85.9695 C2NOS+ 1 85.9695 -0.25
  92.0495 C6H6N+ 2 92.0495 -0.07
  93.0573 C6H7N+ 2 93.0573 0.11
  107.0604 C6H7N2+ 2 107.0604 0.04
  109.076 C6H9N2+ 2 109.076 0.05
  110.0601 C6H8NO+ 3 110.06 0.34
  117.9956 C3H4NO2S+ 2 117.9957 -0.68
  118.0525 C7H6N2+ 2 118.0525 -0.36
  119.0604 C7H7N2+ 2 119.0604 0
  122.0059 C6H4NS+ 3 122.0059 -0.01
  124.0217 C6H6NS+ 3 124.0215 0.84
  132.0558 C7H6N3+ 3 132.0556 1.06
  134.0713 C7H8N3+ 3 134.0713 0.29
  135.0139 C7H5NS+ 3 135.0137 1.5
  135.0552 C7H7N2O+ 2 135.0553 -0.67
  146.0715 C8H8N3+ 3 146.0713 1.49
  149.0169 C7H5N2S+ 2 149.0168 0.46
  150.0246 C7H6N2S+ 2 150.0246 0.17
  151.0324 C7H7N2S+ 2 151.0324 -0.32
  160.0505 C8H6N3O+ 3 160.0505 -0.29
  174.0116 C8H4N3S+ 4 174.012 -2.58
  175.0198 C8H5N3S+ 4 175.0199 -0.37
  176.0278 C8H6N3S+ 3 176.0277 0.51
  177.0116 C8H5N2OS+ 4 177.0117 -0.73
  186.0298 C9H4N3O2+ 3 186.0298 0.18
  188.0452 C9H6N3O2+ 3 188.0455 -1.33
  190.0434 C9H8N3S+ 4 190.0433 0.24
  192.0769 C9H10N3O2+ 2 192.0768 0.53
  192.9891 C8H5N2S2+ 2 192.9889 1.39
  202.007 C9H4N3OS+ 4 202.007 0.32
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.9747 3100.9 1
  65.0385 10889 3
  74.0058 344263.3 116
  76.0393 106262.2 36
  85.9695 373861.6 126
  92.0495 92778 31
  93.0573 386300.2 131
  107.0604 46071 15
  109.076 165453.4 56
  110.0601 3139.9 1
  117.9956 61341.3 20
  118.0525 144172 48
  119.0604 64452.7 21
  122.0059 6133.8 2
  124.0217 5502.1 1
  132.0558 6619.2 2
  134.0713 41288.6 14
  135.0139 6346.2 2
  135.0552 30194.4 10
  146.0715 4945.6 1
  149.0169 141688.1 48
  150.0246 15909.2 5
  151.0324 2941544.2 999
  160.0505 283543.1 96
  174.0116 3363.8 1
  175.0198 11811.6 4
  176.0278 9284 3
  177.0116 26872.4 9
  186.0298 4061.3 1
  188.0452 5235.7 1
  190.0434 5398.7 1
  192.0769 4225.6 1
  192.9891 31657.1 10
  202.007 7641.9 2
//