ACCESSION: MSBNK-LCSB-LU080501
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QFT; MS2; CE: 15; 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 7987
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7982
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 7302683.0625
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$SPLASH: splash10-0udi-0953000000-e8c5bb54415d50cf1c57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0059 C2H4NS+ 1 74.0059 0.71
  76.0393 C2H6NO2+ 1 76.0393 -0.69
  85.97 C2NOS+ 1 85.9695 6.23
  109.0762 C6H9N2+ 2 109.076 1.73
  117.9959 C3H4NO2S+ 2 117.9957 1.19
  134.0714 C7H8N3+ 3 134.0713 1.2
  151.0325 C7H7N2S+ 2 151.0324 0.19
  160.0506 C8H6N3O+ 3 160.0505 0.38
  192.0768 C9H10N3O2+ 2 192.0768 0.3
  194.0383 C8H8N3OS+ 4 194.0383 0.13
  209.038 C9H9N2O2S+ 2 209.0379 0.31
  219.0334 C9H7N4OS+ 5 219.0335 -0.63
  226.0645 C9H12N3O2S+ 2 226.0645 0.23
  235.9948 C9H6N3OS2+ 5 235.9947 0.5
  251.0599 C10H11N4O2S+ 3 251.0597 0.7
  268.021 C10H10N3O2S2+ 3 268.0209 0.21
  277.039 C11H9N4O3S+ 2 277.039 0
  279.0007 C10H7N4O2S2+ 2 279.0005 0.71
  311.0269 C11H11N4O3S2+ 1 311.0267 0.6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  74.0059 2958.9 1
  76.0393 9682.3 4
  85.97 7235.2 3
  109.0762 3956.3 1
  117.9959 9083 4
  134.0714 7234.6 3
  151.0325 2095879.1 999
  160.0506 19676.3 9
  192.0768 128407.4 61
  194.0383 61943.2 29
  209.038 35278.9 16
  219.0334 19536.6 9
  226.0645 489682.1 233
  235.9948 121265.3 57
  251.0599 111675.6 53
  268.021 489408.6 233
  277.039 42093.7 20
  279.0007 43296.5 20
  311.0269 1006881.2 479
//