ACCESSION: MSBNK-UFZ-WANA096601AD6CPH
RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Thiophanate-methyl
CH$NAME: CID 3085
CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₄S₂
CH$EXACT_MASS: 342.045646928
CH$SMILES: COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC
CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
CH$LINK: CAS 23564-05-8
CH$LINK: CHEBI 35014
CH$LINK: KEGG C14432
CH$LINK: PUBCHEM CID:3085
CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2297683
CH$LINK: COMPTOX DTXSID1024338

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.002 min

MS$FOCUSED_ION: BASE_PEAK 343.054
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4558862
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 3.11.2

PK$SPLASH: splash10-0006-0019000000-8e51860cc8b2cdb9ffc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  160.0505 C2H12N2O4S+ 2 160.0512 -4.43
  194.039 C2H14N2O4S2+ 3 194.039 0.26
  226.0649 C9H12N3O2S+ 2 226.0645 1.87
  268.0214 C10H10N3O2S2+ 2 268.0209 1.74
  279.0011 C10H7N4O2S2+ 2 279.0005 2.09
  311.0271 C11H11N4O3S2+ 1 311.0267 1.22
  343.0534 C12H15N4O4S2+ 1 343.0529 1.28
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  160.0505 1043.5 4
  194.039 1681.9 7
  226.0649 25887.7 115
  268.0214 28408.8 126
  279.0011 1048.9 4
  311.0271 42576.2 189
  343.0534 224538.6 999
//