ACCESSION: MSBNK-Eawag-EQ01131608
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-066u-9100000000-388cbe9838954ebc47ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9747 CNS+ 1 57.9746 1.52
  59.9903 CH2NS+ 1 59.9902 0.23
  62.0235 CH4NO2+ 1 62.0237 -2.09
  63.0229 C5H3+ 1 63.0229 -0.08
  64.0306 C5H4+ 1 64.0308 -1.79
  65.0386 C5H5+ 1 65.0386 0.19
  66.0339 C4H4N+ 1 66.0338 1.23
  66.0463 C5H6+ 1 66.0464 -1.12
  78.0341 C5H4N+ 1 78.0338 4.14
  80.0494 C5H6N+ 1 80.0495 -0.44
  85.9696 C2NOS+ 1 85.9695 0.59
  90.034 C6H4N+ 1 90.0338 1.83
  91.0416 C6H5N+ 1 91.0417 -0.34
  92.0495 C6H6N+ 1 92.0495 0.26
  93.0573 C6H7N+ 1 93.0573 -0.22
  105.045 C6H5N2+ 2 105.0447 2.88
  118.0526 C7H6N2+ 1 118.0525 0.63
  119.0606 C7H7N2+ 2 119.0604 2.18
  122.0057 C6H4NS+ 1 122.0059 -1.22
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.9747 961403.4 88
  59.9903 9305657 851
  62.0235 997066.7 91
  63.0229 1096310.5 100
  64.0306 546683.4 50
  65.0386 10913231 999
  66.0339 208638.8 19
  66.0463 1487091.8 136
  78.0341 289881.7 26
  80.0494 1494036.9 136
  85.9696 4037495.5 369
  90.034 815106.4 74
  91.0416 2664299.2 243
  92.0495 2905446 265
  93.0573 6205608.5 568
  105.045 570498.4 52
  118.0526 4451642 407
  119.0606 689694 63
  122.0057 1791055.6 163
//