ACCESSION: MSBNK-Eawag-EQ01131603
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-1900000000-4412e6fb9b2e82eb179a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9902 CH2NS+ 1 59.9902 -0.34
  62.0236 CH4NO2+ 1 62.0237 -0.73
  85.9694 C2NOS+ 1 85.9695 -0.92
  90.055 C3H8NO2+ 1 90.055 0.6
  93.0574 C6H7N+ 1 93.0573 1.42
  103.9799 C2H2NO2S+ 1 103.9801 -1.75
  109.076 C6H9N2+ 1 109.076 0.19
  132.0113 C4H6NO2S+ 1 132.0114 -0.64
  135.0551 C7H7N2O+ 1 135.0553 -1.56
  149.0173 C7H5N2S+ 2 149.0168 3.13
  151.0323 C7H7N2S+ 1 151.0324 -0.73
  160.0507 C8H6N3O+ 2 160.0505 0.73
  176.0274 C8H6N3S+ 1 176.0277 -1.83
  178.061 C8H8N3O2+ 1 178.0611 -0.46
  192.9884 C8H5N2S2+ 1 192.9889 -2.29
  194.0383 C8H8N3OS+ 2 194.0383 0.32
  206.0927 C10H12N3O2+ 2 206.0924 1.63
  219.0332 C9H7N4OS+ 2 219.0335 -1.23
  235.9943 C9H6N3OS2+ 1 235.9947 -1.72
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.9902 5459728 81
  62.0236 2484225.2 36
  85.9694 3844627.5 57
  90.055 810303 12
  93.0574 430034.3 6
  103.9799 2054765.4 30
  109.076 2462152.8 36
  132.0113 543439.1 8
  135.0551 954914.1 14
  149.0173 1174336.4 17
  151.0323 67328024 999
  160.0507 2867420.2 42
  176.0274 714835.3 10
  178.061 1692517.4 25
  192.9884 713435.2 10
  194.0383 802099.8 11
  206.0927 858977.5 12
  219.0332 1166004.1 17
  235.9943 1111337.5 16
//