ACCESSION: MSBNK-Athens_Univ-AU262005
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 6.912 min
AC$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 343.0527
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$SPLASH: splash10-0udi-0900000000-a02192bffe1bce0a6a8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0516 C7H6N2+ 3 118.0525 -7.8
119.059 C4H9NO3+ 4 119.0577 10.9
122.0054 C6H4NS+ 5 122.0059 -4.33
132.0547 C7H6N3+ 4 132.0556 -7.34
133.062 C4H9N2O3+ 5 133.0608 9.03
134.0051 C7H4NS+ 6 134.0059 -6.23
134.0703 C7H8N3+ 4 134.0713 -7.13
135.0122 C4H7O3S+ 6 135.011 8.32
135.0542 C7H7N2O+ 4 135.0553 -8.16
149.0154 C4H7NO3S+ 5 149.0141 8.93
150.0219 C4H8NO3S+ 6 150.0219 -0.56
151.0314 C7H7N2S+ 5 151.0324 -7.1
152.0338 C6[13]CH7N2S+ 1 152.0363 -16.96
153.0271 C7H7N2[34]S+ 1 153.0288 -11.28
160.0492 C8H6N3O+ 5 160.0505 -8.39
161.0525 C7[13]CH6N3O+ 1 161.0544 -12.29
175.0187 C8H5N3S+ 5 175.0199 -6.67
176.0251 C5H8N2O3S+ 6 176.025 0.24
177.0107 H9N4O3S2+ 7 177.0111 -2.21
192.987 C5H7NO3S2+ 5 192.9862 4.11
202.0068 C9H4N3OS+ 7 202.007 -0.83
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
118.0516 21628 107
119.059 7688 38
122.0054 3256 16
132.0547 4356 21
133.062 1060 5
134.0051 1056 5
134.0703 2352 11
135.0122 1884 9
135.0542 2352 11
149.0154 20816 103
150.0219 3768 18
151.0314 200944 999
152.0338 16960 84
153.0271 8684 43
160.0492 30900 153
161.0525 3576 17
175.0187 2452 12
176.0251 1028 5
177.0107 2348 11
192.987 3764 18
202.0068 1116 5
//
