ACCESSION: MSBNK-Eawag-EQ01131602
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11316

CH$NAME: Thiophanate
CH$NAME: CID 31991
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$SMILES: CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC
CH$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$LINK: CAS 23564-06-9
CH$LINK: CHEBI 82060
CH$LINK: KEGG C18918
CH$LINK: PUBCHEM CID:31991
CH$LINK: INCHIKEY YFNCATAIYKQPOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2297684

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.280 min

MS$FOCUSED_ION: BASE_PEAK 295.0398
MS$FOCUSED_ION: PRECURSOR_M/Z 371.0842
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0udi-0910000000-df9744144786a72ad14a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9902 CH2NS+ 1 59.9902 -0.72
  62.0236 CH4NO2+ 1 62.0237 -1.23
  85.9693 C2NOS+ 1 85.9695 -2.08
  90.055 C3H8NO2+ 1 90.055 0.35
  103.9802 C2H2NO2S+ 1 103.9801 1.55
  132.0113 C4H6NO2S+ 1 132.0114 -0.29
  134.0711 C7H8N3+ 1 134.0713 -0.93
  135.0553 C7H7N2O+ 2 135.0553 0.25
  151.0323 C7H7N2S+ 1 151.0324 -0.73
  160.0507 C8H6N3O+ 2 160.0505 0.92
  176.0281 C8H6N3S+ 2 176.0277 2.07
  178.0616 C8H8N3O2+ 2 178.0611 2.62
  194.0382 C8H8N3OS+ 2 194.0383 -0.15
  206.0923 C10H12N3O2+ 1 206.0924 -0.37
  219.0338 C9H7N4OS+ 3 219.0335 1.35
  223.0535 C10H11N2O2S+ 2 223.0536 -0.34
  235.9949 C9H6N3OS2+ 2 235.9947 0.94
  240.0807 C10H14N3O2S+ 2 240.0801 2.34
  265.0752 C11H13N4O2S+ 1 265.0754 -0.78
  282.0368 C11H12N3O2S2+ 2 282.0365 1.06
  291.0552 C12H11N4O3S+ 2 291.0546 2.01
  325.042 C12H13N4O3S2+ 1 325.0424 -1.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  59.9902 1581942.1 23
  62.0236 392968.9 5
  85.9693 850955.5 12
  90.055 1095565.4 16
  103.9802 319165.3 4
  132.0113 873790.1 12
  134.0711 626408.4 9
  135.0553 209405.5 3
  151.0323 67346760 999
  160.0507 1345984.4 19
  176.0281 255151.4 3
  178.0616 637864.2 9
  194.0382 3538476 52
  206.0923 3240565.8 48
  219.0338 1862916 27
  223.0535 325137.8 4
  235.9949 4237826.5 62
  240.0807 704024.8 10
  265.0752 1223490.1 18
  282.0368 3097297.2 45
  291.0552 780439.1 11
  325.042 1968846.4 29
//