ACCESSION: MSBNK-Athens_Univ-AU262001
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2620

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: 342.0456469
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: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2297683
CH$LINK: COMPTOX DTXSID1024338
CH$LINK: PUBCHEM CID:3032791

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.938 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 220.9525
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0239000000-22d394545a2f28f0acd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0312 C7H7N2S+ 5 151.0324 -8.11
  152.0346 C6[13]CH7N2S+ 1 152.0363 -11.76
  153.0271 C7H7N2[34]S+ 1 153.0288 -11.25
  160.0482 C5H8N2O4+ 6 160.0479 2.25
  192.0757 C9H10N3O2+ 4 192.0768 -5.69
  194.0368 C5H10N2O4S+ 6 194.0356 6.11
  209.0365 CH13N4O4S2+ 6 209.0373 -3.85
  226.0637 C9H12N3O2S+ 4 226.0645 -3.38
  227.0661 C8[13]CH12N3O2S+ 1 227.0684 -9.92
  228.0603 C9H12N3O2[34]S+ 1 228.0608 -2.12
  235.9937 C9H6N3OS2+ 6 235.9947 -4.31
  251.0574 C10H11N4O2S+ 5 251.0597 -9.37
  268.0202 C10H10N3O2S2+ 4 268.0209 -2.45
  269.0237 C9[13]CH10N3O2S2+ 1 269.0248 -3.99
  270.0174 C10H10N3O2S[34]S+ 1 270.0172 0.66
  277.0379 C11H9N4O3S+ 5 277.039 -3.99
  279.001 C10H7N4O2S2+ 2 279.0005 1.71
  309.0638 C12H13N4O4S+ 1 309.0652 -4.56
  311.0264 C11H11N4O3S2+ 1 311.0267 -0.87
  312.028 C10[13]CH11N4O3S2+ 1 312.0306 -8.28
  313.023 C11H11N4O3S[34]S+ 1 313.0231 -0.22
  343.0533 C12H15N4O4S2+ 1 343.0529 1.01
  344.0552 C11[13]CH15N4O4S2+ 1 344.0568 -4.84
  345.0493 C12H15N4O4S[34]S+ 1 345.0493 0.04
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  151.0312 93108 434
  152.0346 7308 34
  153.0271 3392 15
  160.0482 1156 5
  192.0757 8368 39
  194.0368 4100 19
  209.0365 2844 13
  226.0637 54300 253
  227.0661 5968 27
  228.0603 2324 10
  235.9937 5596 26
  251.0574 4836 22
  268.0202 49556 231
  269.0237 7248 33
  270.0174 4308 20
  277.0379 1960 9
  279.001 2408 11
  309.0638 1140 5
  311.0264 109976 513
  312.028 15656 73
  313.023 9236 43
  343.0533 214076 999
  344.0552 30740 143
  345.0493 18124 84
//