ACCESSION: MSBNK-Athens_Univ-AU262003
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 6.953 min
AC$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 224.0914
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$SPLASH: splash10-0udi-0900000000-80503bef635deb7b483d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0516 C7H6N2+ 3 118.0525 -8.41
119.0581 C4H9NO3+ 5 119.0577 3.66
134.0705 C7H8N3+ 4 134.0713 -6.05
135.0544 C7H7N2O+ 4 135.0553 -6.33
149.0156 C7H5N2S+ 5 149.0168 -7.74
151.0315 C7H7N2S+ 5 151.0324 -6.54
152.0341 C6[13]CH7N2S+ 1 152.0363 -14.66
153.0272 C7H7N2[34]S+ 1 153.0288 -10.55
160.0493 C8H6N3O+ 5 160.0505 -7.53
161.0516 C7[13]CH6N3O+ 1 161.0544 -17.67
177.0112 H9N4O3S2+ 7 177.0111 0.52
190.0425 C9H8N3S+ 6 190.0433 -4.47
192.0756 C9H10N3O2+ 4 192.0768 -6.08
192.9884 C8H5N2S2+ 5 192.9889 -2.38
194.0373 C8H8N3OS+ 6 194.0383 -5.13
219.0319 C6H9N3O4S+ 8 219.0308 4.89
235.9941 C9H6N3OS2+ 7 235.9947 -2.61
245.0135 C12H7NO3S+ 5 245.0141 -2.46
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
118.0516 2836 11
119.0581 1256 5
134.0705 2460 9
135.0544 3188 12
149.0156 6900 27
151.0315 248412 999
152.0341 21288 85
153.0272 8456 34
160.0493 15288 61
161.0516 1624 6
177.0112 2484 9
190.0425 1268 5
192.0756 5096 20
192.9884 4020 16
194.0373 2980 11
219.0319 3564 14
235.9941 3380 13
245.0135 1500 6
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