ACCESSION: MSBNK-Eawag-EQ01131604
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-2900000000-df8331ac416626587e88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9902 CH2NS+ 1 59.9902 0.04
  62.0237 CH4NO2+ 1 62.0237 0.31
  85.9695 C2NOS+ 1 85.9695 0.14
  90.0548 C3H8NO2+ 1 90.055 -2.11
  92.0493 C6H6N+ 1 92.0495 -1.56
  93.0573 C6H7N+ 1 93.0573 0.36
  103.98 C2H2NO2S+ 1 103.9801 -1.02
  107.0605 C6H7N2+ 1 107.0604 1.19
  109.076 C6H9N2+ 1 109.076 0.19
  118.0526 C7H6N2+ 1 118.0525 0.37
  119.0605 C7H7N2+ 2 119.0604 1.16
  134.0711 C7H8N3+ 1 134.0713 -1.05
  135.0556 C7H7N2O+ 2 135.0553 2.17
  149.0167 C7H5N2S+ 1 149.0168 -0.87
  151.0324 C7H7N2S+ 2 151.0324 -0.33
  160.0505 C8H6N3O+ 2 160.0505 -0.03
  176.0273 C8H6N3S+ 1 176.0277 -2.44
  178.0613 C8H8N3O2+ 1 178.0611 1.08
  192.9889 C8H5N2S2+ 1 192.9889 0.32
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.9902 7453517 139
  62.0237 3682849.2 68
  85.9695 5019334 94
  90.0548 361355 6
  92.0493 643902.8 12
  93.0573 2363922.5 44
  103.98 2182979.8 40
  107.0605 312673 5
  109.076 2671030.5 50
  118.0526 895795.4 16
  119.0605 571410.9 10
  134.0711 2454434.8 45
  135.0556 449489.4 8
  149.0167 2035827.6 38
  151.0324 53343440 999
  160.0505 2237130 41
  176.0273 336555.6 6
  178.0613 746084.2 13
  192.9889 650778.3 12
//