ACCESSION: MSBNK-Eawag-EQ01131657
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 120%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-397
AC$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 7.291 min

MS$FOCUSED_ION: BASE_PEAK 369.0696
MS$FOCUSED_ION: PRECURSOR_M/Z 369.0697
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$SPLASH: splash10-066r-3900000000-c21cf9481196117b6558
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.12
  90.0351 C6H4N- 1 90.0349 2.32
  115.0302 C7H3N2- 1 115.0302 -0.17
  117.0458 C7H5N2- 1 117.0458 -0.11
  132.0569 C7H6N3- 2 132.0567 0.99
  148.0102 C7H4N2S- 2 148.0101 0.84
  149.0179 C7H5N2S- 2 149.0179 0.13
  158.0359 C8H4N3O- 1 158.036 -0.63
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.9757 2233175.2 533
  90.0351 94812.3 22
  115.0302 67247.7 16
  117.0458 4179857.2 999
  132.0569 120708.6 28
  148.0102 140774.2 33
  149.0179 578151.8 138
  158.0359 926722.1 221
//