ACCESSION: MSBNK-LCSB-LU080502
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QFT; MS2; CE: 30; 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 8013
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8011
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 7321088.625
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$SPLASH: splash10-0udi-0900000000-4f3959ebc734108536f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0059 C2H4NS+ 1 74.0059 -0.53
  76.0393 C2H6NO2+ 1 76.0393 -0.09
  85.9695 C2NOS+ 1 85.9695 -0.07
  93.0574 C6H7N+ 2 93.0573 1.02
  109.0761 C6H9N2+ 2 109.076 0.61
  117.9957 C3H4NO2S+ 2 117.9957 0.03
  134.0713 C7H8N3+ 3 134.0713 0.52
  135.0553 C7H7N2O+ 2 135.0553 0.23
  149.0168 C7H5N2S+ 2 149.0168 0.36
  150.0244 C7H6N2S+ 2 150.0246 -1.56
  151.0325 C7H7N2S+ 2 151.0324 0.08
  160.0505 C8H6N3O+ 3 160.0505 -0.01
  174.0659 C9H8N3O+ 4 174.0662 -1.65
  176.0279 C8H6N3S+ 3 176.0277 1.29
  177.0117 C8H5N2OS+ 4 177.0117 -0.3
  190.0436 C9H8N3S+ 3 190.0433 1.28
  192.0767 C9H10N3O2+ 2 192.0768 -0.02
  192.9893 C8H5N2S2+ 2 192.9889 2.42
  194.0383 C8H8N3OS+ 4 194.0383 0.29
  209.0385 C9H9N2O2S+ 3 209.0379 2.57
  219.0336 C9H7N4OS+ 4 219.0335 0.28
  226.0644 C9H12N3O2S+ 3 226.0645 -0.31
  235.9948 C9H6N3OS2+ 5 235.9947 0.5
  245.0129 C10H5N4O2S+ 3 245.0128 0.57
  251.0596 C10H11N4O2S+ 3 251.0597 -0.58
  268.021 C10H10N3O2S2+ 3 268.0209 0.21
  277.0392 C11H9N4O3S+ 2 277.039 0.66
  279.0006 C10H7N4O2S2+ 2 279.0005 0.39
  311.0265 C11H11N4O3S2+ 1 311.0267 -0.67
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  74.0059 110189.6 24
  76.0393 76093.4 16
  85.9695 124066.3 27
  93.0574 7391 1
  109.0761 63991.2 14
  117.9957 123103.2 27
  134.0713 34146.8 7
  135.0553 29343.1 6
  149.0168 38957.9 8
  150.0244 5135 1
  151.0325 4552670.5 999
  160.0505 149583.7 32
  174.0659 5850.5 1
  176.0279 15050.3 3
  177.0117 30298.2 6
  190.0436 5666.7 1
  192.0767 159167.5 34
  192.9893 20580.1 4
  194.0383 122726.2 26
  209.0385 19783.8 4
  219.0336 90532.5 19
  226.0644 19165.5 4
  235.9948 163370.8 35
  245.0129 23150.5 5
  251.0596 41984.8 9
  268.021 56140.2 12
  277.0392 34340.4 7
  279.0006 25705.5 5
  311.0265 30533.4 6
//