ACCESSION: MSBNK-Eawag-EQ01131609
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-066u-9000000000-325b1177beb373de7f04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9746 CNS+ 1 57.9746 0.14
  59.9902 CH2NS+ 1 59.9902 -0.15
  62.0238 CH4NO2+ 1 62.0237 2.03
  63.023 C5H3+ 1 63.0229 0.7
  64.0183 C4H2N+ 1 64.0182 1.24
  64.0308 C5H4+ 1 64.0308 1.19
  65.0386 C5H5+ 1 65.0386 -0.04
  66.0463 C5H6+ 1 66.0464 -0.89
  78.0339 C5H4N+ 1 78.0338 1.11
  80.0494 C5H6N+ 1 80.0495 -0.44
  85.9695 C2NOS+ 1 85.9695 0.14
  90.0337 C6H4N+ 1 90.0338 -0.97
  91.0417 C6H5N+ 1 91.0417 0.41
  92.0495 C6H6N+ 1 92.0495 0.68
  93.0573 C6H7N+ 1 93.0573 0.03
  105.0446 C6H5N2+ 1 105.0447 -0.75
  118.0526 C7H6N2+ 1 118.0525 0.37
  122.0058 C6H4NS+ 1 122.0059 -0.6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.9746 1422404.9 160
  59.9902 6489762 731
  62.0238 245485.1 27
  63.023 1640986.1 184
  64.0183 481950.5 54
  64.0308 756057.2 85
  65.0386 8866233 999
  66.0463 1976380.6 222
  78.0339 701109.4 78
  80.0494 913422.4 102
  85.9695 2968484.2 334
  90.0337 818174.4 92
  91.0417 2750863.5 309
  92.0495 1316094.9 148
  93.0573 2586114 291
  105.0446 307723.1 34
  118.0526 1617705.9 182
  122.0058 473409.8 53
//