ACCESSION: MSBNK-LCSB-LU080506
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QFT; MS2; CE: 90; 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 7934
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7932
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8056370.6875
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$SPLASH: splash10-0fr6-9800000000-29f976db05d44189c53c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9746 CNS+ 1 57.9746 0.24
  58.9824 CHNS+ 1 58.9824 -0.2
  59.9903 CH2NS+ 1 59.9902 0.66
  65.0386 C5H5+ 1 65.0386 -0.21
  66.0464 C5H6+ 1 66.0464 -0.74
  74.0058 C2H4NS+ 1 74.0059 -0.63
  76.0393 C2H6NO2+ 1 76.0393 0.31
  80.0495 C5H6N+ 1 80.0495 -0.28
  82.0652 C5H8N+ 1 82.0651 1.33
  85.9695 C2NOS+ 1 85.9695 -0.07
  90.0339 C6H4N+ 2 90.0338 1.08
  91.0416 C6H5N+ 2 91.0417 -0.59
  92.0495 C6H6N+ 2 92.0495 0.1
  93.0573 C6H7N+ 2 93.0573 0.36
  105.0448 C6H5N2+ 2 105.0447 0.25
  107.0604 C6H7N2+ 2 107.0604 0.4
  108.0681 C6H8N2+ 2 108.0682 -1.26
  109.076 C6H9N2+ 2 109.076 0.05
  110.06 C6H8NO+ 3 110.06 0.07
  117.0447 C7H5N2+ 2 117.0447 0.05
  118.0525 C7H6N2+ 2 118.0525 -0.04
  119.0604 C7H7N2+ 2 119.0604 0.13
  122.0059 C6H4NS+ 3 122.0059 -0.07
  124.0216 C6H6NS+ 3 124.0215 0.29
  124.0757 C7H10NO+ 2 124.0757 -0.25
  132.0557 C7H6N3+ 3 132.0556 0.36
  133.0635 C7H7N3+ 3 133.0634 0.04
  134.0057 C7H4NS+ 3 134.0059 -1.13
  134.0715 C7H8N3+ 3 134.0713 1.54
  135.0137 C7H5NS+ 3 135.0137 -0.2
  135.0553 C7H7N2O+ 2 135.0553 0.12
  143.0475 C8H5N3+ 3 143.0478 -1.83
  149.0169 C7H5N2S+ 2 149.0168 0.56
  150.0009 C7H4NOS+ 4 150.0008 0.92
  150.0248 C7H6N2S+ 2 150.0246 1.09
  151.0324 C7H7N2S+ 2 151.0324 -0.02
  160.0506 C8H6N3O+ 3 160.0505 0.09
  174.0119 C8H4N3S+ 4 174.012 -0.83
  175.0195 C8H5N3S+ 4 175.0199 -1.94
  177.0117 C8H5N2OS+ 3 177.0117 0.13
  188.0452 C9H6N3O2+ 3 188.0455 -1.49
  192.9886 C8H5N2S2+ 2 192.9889 -1.14
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57.9746 15583.4 13
  58.9824 12818.4 11
  59.9903 2978.3 2
  65.0386 223327.4 198
  66.0464 18004.2 15
  74.0058 219029.1 194
  76.0393 46228.7 41
  80.0495 36856.5 32
  82.0652 4676.8 4
  85.9695 449692 398
  90.0339 31222.5 27
  91.0416 20855.7 18
  92.0495 438133.3 388
  93.0573 1126344.1 999
  105.0448 47890 42
  107.0604 58965.4 52
  108.0681 7341.1 6
  109.076 64268.3 57
  110.06 9387.1 8
  117.0447 6930.3 6
  118.0525 613053.4 543
  119.0604 172233.5 152
  122.0059 94723.7 84
  124.0216 18659.9 16
  124.0757 8659.6 7
  132.0557 73537.1 65
  133.0635 9215.1 8
  134.0057 11953 10
  134.0715 17604.2 15
  135.0137 17533.8 15
  135.0553 17250.8 15
  143.0475 2681.7 2
  149.0169 134243.1 119
  150.0009 8641.2 7
  150.0248 30771.4 27
  151.0324 809720.7 718
  160.0506 147509.1 130
  174.0119 5309.5 4
  175.0195 10995.2 9
  177.0117 5339 4
  188.0452 3129.7 2
  192.9886 3333.7 2
//