ACCESSION: MSBNK-LCSB-LU125506
RECORD_TITLE: Thiophanate; 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 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 8587
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8585
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 11784377.8125
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$SPLASH: splash10-0fr6-9600000000-cdac2b563605b1fa65bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9746 CNS+ 1 57.9746 0.25
  59.9902 CH2NS+ 1 59.9902 -0.03
  62.0237 CH4NO2+ 1 62.0237 0.03
  65.0386 C5H5+ 1 65.0386 -0.33
  66.0464 C5H6+ 1 66.0464 0.22
  74.0964 C4H12N+ 1 74.0964 -0.03
  80.0495 C5H6N+ 1 80.0495 -0.17
  82.0651 C5H8N+ 1 82.0651 0.03
  85.9695 C2NOS+ 1 85.9695 -0.04
  90.0338 C6H4N+ 2 90.0338 0.26
  91.0416 C6H5N+ 2 91.0417 -0.14
  92.0495 C6H6N+ 2 92.0495 0.3
  93.0573 C6H7N+ 2 93.0573 0.24
  103.9801 C2H2NO2S+ 2 103.9801 -0.01
  105.0448 C6H5N2+ 2 105.0447 0.25
  106.065 C7H8N+ 2 106.0651 -1.54
  107.0604 C6H7N2+ 2 107.0604 0.25
  108.068 C6H8N2+ 2 108.0682 -1.62
  109.076 C6H9N2+ 2 109.076 -0.02
  110.0602 C6H8NO+ 3 110.06 1.25
  117.0449 C7H5N2+ 2 117.0447 1.3
  118.0525 C7H6N2+ 2 118.0525 -0.1
  119.0604 C7H7N2+ 2 119.0604 0.19
  122.0059 C6H4NS+ 3 122.0059 -0.06
  124.0215 C6H6NS+ 3 124.0215 -0.19
  124.0756 C7H10NO+ 3 124.0757 -1.03
  132.0556 C7H6N3+ 3 132.0556 -0.24
  133.0633 C7H7N3+ 3 133.0634 -0.79
  134.0712 C7H8N3+ 3 134.0713 -0.19
  135.0136 C7H5NS+ 3 135.0137 -0.67
  135.0552 C7H7N2O+ 2 135.0553 -0.58
  149.0169 C7H5N2S+ 2 149.0168 0.59
  150.0247 C7H6N2S+ 2 150.0246 0.41
  151.0324 C7H7N2S+ 2 151.0324 0.02
  160.0505 C8H6N3O+ 3 160.0505 -0.03
  176.0277 C8H6N3S+ 4 176.0277 -0.01
  192.9889 C8H5N2S2+ 2 192.9889 0.34
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  57.9746 24319.4 11
  59.9902 1295623.6 614
  62.0237 361942.2 171
  65.0386 387320.7 183
  66.0464 34760.4 16
  74.0964 3202.9 1
  80.0495 81880.2 38
  82.0651 9649.8 4
  85.9695 735413.8 348
  90.0338 37103.1 17
  91.0416 36320.3 17
  92.0495 823674.6 390
  93.0573 2106990 999
  103.9801 119795.4 56
  105.0448 58665.5 27
  106.065 5218.6 2
  107.0604 120621.6 57
  108.068 15713.4 7
  109.076 131786.9 62
  110.0602 18906 8
  117.0449 8650.5 4
  118.0525 1131205.2 536
  119.0604 316259.3 149
  122.0059 175470.4 83
  124.0215 39882.6 18
  124.0756 16677 7
  132.0556 69711.7 33
  133.0633 27157 12
  134.0712 208424 98
  135.0136 27882 13
  135.0552 30764.1 14
  149.0169 257986.5 122
  150.0247 54053 25
  151.0324 1524131.5 722
  160.0505 132389.4 62
  176.0277 8140.8 3
  192.9889 5275 2
//