ACCESSION: MSBNK-LCSB-LU125503
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 45; 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 1255
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8619
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8617
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Thiophanate
CH$NAME: N'-ethoxycarbonyl-N-[2-[(N-ethoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₄O₄S₂
CH$EXACT_MASS: 370.0769
CH$SMILES: CCOC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OCC)C=CC=C1
CH$IUPAC: InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
CH$LINK: CAS 37359-51-6
CH$LINK: CHEBI 82060
CH$LINK: CHEMSPIDER 2297684
CH$LINK: INCHIKEY YFNCATAIYKQPOO-UHFFFAOYSA-N
CH$LINK: KEGG C18918
CH$LINK: PUBCHEM CID:3032792

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.519 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 371.0842
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14468133.25
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$SPLASH: splash10-0udi-1900000000-d74a93c93e774b9d8271
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9902 CH2NS+ 1 59.9902 -0.09
  62.0236 CH4NO2+ 1 62.0237 -0.09
  85.9695 C2NOS+ 1 85.9695 -0.13
  88.0215 C3H6NS+ 1 88.0215 -0.19
  90.055 C3H8NO2+ 1 90.055 0.22
  92.0494 C6H6N+ 2 92.0495 -0.61
  93.0573 C6H7N+ 2 93.0573 0.16
  103.9801 C2H2NO2S+ 2 103.9801 -0.08
  107.0604 C6H7N2+ 2 107.0604 0.11
  109.076 C6H9N2+ 2 109.076 0.19
  118.0525 C7H6N2+ 2 118.0525 -0.81
  119.0604 C7H7N2+ 2 119.0604 0.19
  132.0114 C4H6NO2S+ 2 132.0114 0.32
  134.0713 C7H8N3+ 3 134.0713 -0.08
  135.0552 C7H7N2O+ 2 135.0553 -0.58
  149.0169 C7H5N2S+ 2 149.0168 0.9
  150.0249 C7H6N2S+ 2 150.0246 1.73
  151.0324 C7H7N2S+ 2 151.0324 -0.28
  160.0505 C8H6N3O+ 3 160.0505 -0.03
  176.0277 C8H6N3S+ 4 176.0277 0.16
  177.0115 C8H5N2OS+ 4 177.0117 -1.34
  178.0611 C8H8N3O2+ 3 178.0611 -0.13
  179.0637 C9H11N2S+ 4 179.0637 -0.32
  192.9889 C8H5N2S2+ 2 192.9889 0.26
  194.0383 C8H8N3OS+ 5 194.0383 0.35
  195.022 C8H7N2O2S+ 2 195.0223 -1.56
  202.0062 C9H4N3OS+ 6 202.007 -3.72
  206.0923 C10H12N3O2+ 3 206.0924 -0.31
  219.0333 C9H7N4OS+ 6 219.0335 -0.82
  235.9947 C9H6N3OS2+ 7 235.9947 0.17
  245.0131 C10H5N4O2S+ 4 245.0128 1.23
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  59.9902 799169.7 96
  62.0236 327719.6 39
  85.9695 623468.6 75
  88.0215 21599.2 2
  90.055 73123.6 8
  92.0494 32370.2 3
  93.0573 152044.2 18
  103.9801 273386.1 33
  107.0604 21907.5 2
  109.076 287715.7 34
  118.0525 46333.9 5
  119.0604 25596.1 3
  132.0114 60765 7
  134.0713 231277.6 28
  135.0552 106933.9 12
  149.0169 195390.5 23
  150.0249 16457.2 1
  151.0324 8237144 999
  160.0505 363189.4 44
  176.0277 88897 10
  177.0115 23585.5 2
  178.0611 174322.4 21
  179.0637 11979.6 1
  192.9889 80690.7 9
  194.0383 31734.9 3
  195.022 9745.1 1
  202.0062 13354.7 1
  206.0923 48026.7 5
  219.0333 56478 6
  235.9947 39654.7 4
  245.0131 9120.5 1
//