ACCESSION: MSBNK-Eawag-EQ01131605
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0udi-5900000000-8e5bc4a220c983fd7d4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9903 CH2NS+ 1 59.9902 0.23
  62.0236 CH4NO2+ 1 62.0237 -0.12
  65.0386 C5H5+ 1 65.0386 -0.28
  85.9695 C2NOS+ 1 85.9695 -0.21
  92.0495 C6H6N+ 1 92.0495 -0.24
  93.0573 C6H7N+ 1 93.0573 0.03
  103.9801 C2H2NO2S+ 1 103.9801 0.09
  107.0604 C6H7N2+ 1 107.0604 -0.1
  109.076 C6H9N2+ 1 109.076 0.05
  118.0527 C7H6N2+ 2 118.0525 1.08
  119.0604 C7H7N2+ 1 119.0604 0.39
  134.0712 C7H8N3+ 1 134.0713 -0.25
  149.0169 C7H5N2S+ 2 149.0168 0.97
  151.0324 C7H7N2S+ 2 151.0324 -0.13
  160.0507 C8H6N3O+ 2 160.0505 0.92
  176.0276 C8H6N3S+ 2 176.0277 -0.7
  192.9886 C8H5N2S2+ 1 192.9889 -1.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.9903 10520353 274
  62.0236 4342065.5 113
  65.0386 333370.8 8
  85.9695 5847141.5 152
  92.0495 2752754.5 71
  93.0573 9257302 241
  103.9801 2532536 65
  107.0604 885300.6 23
  109.076 2593209.2 67
  118.0527 3925085 102
  119.0604 1481977 38
  134.0712 2705694.2 70
  149.0169 2779745 72
  151.0324 38357000 999
  160.0507 1856478.2 48
  176.0276 230629.9 6
  192.9886 297086.8 7
//