ACCESSION: MSBNK-Athens_Univ-AU262002
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 6.904 min
AC$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 343.0528
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$SPLASH: splash10-0udi-0910000000-ccc27be055f45f04c81a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0705 C7H8N3+ 4 134.0713 -5.48
135.0545 C7H7N2O+ 4 135.0553 -5.67
149.0149 C4H7NO3S+ 5 149.0141 5.45
151.0315 C4H9NO3S+ 5 151.0298 11.51
152.0344 C3[13]CH9NO3S+ 1 152.0337 4.52
153.0272 C4H9NO3[34]S+ 1 153.0261 7.17
160.0494 C8H6N3O+ 5 160.0505 -6.9
192.0755 C9H10N3O2+ 4 192.0768 -6.78
194.0374 C8H8N3OS+ 6 194.0383 -4.64
195.0408 C7[13]CH8N3OS+ 1 195.0422 -6.82
209.0372 CH13N4O4S2+ 6 209.0373 -0.52
219.0328 C9H7N4OS+ 9 219.0335 -3.26
226.0638 C9H12N3O2S+ 4 226.0645 -3.08
235.9936 C12H2N3OS+ 6 235.9913 9.76
236.996 C11[13]CH2N3OS+ 1 236.9952 3.14
245.012 C10H5N4O2S+ 5 245.0128 -3.29
251.0584 C10H11N4O2S+ 4 251.0597 -5.22
268.0204 C10H10N3O2S2+ 4 268.0209 -1.84
269.0231 C9[13]CH10N3O2S2+ 1 269.0248 -6.37
277.0382 C11H9N4O3S+ 4 277.039 -2.78
278.9996 C10H7N4O2S2+ 2 279.0005 -3.09
311.0263 C11H11N4O3S2+ 1 311.0267 -1.17
312.0287 C10[13]CH11N4O3S2+ 1 312.0306 -6.28
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
134.0705 3356 5
135.0545 3588 5
149.0149 3372 5
151.0315 635192 999
152.0344 37184 58
153.0272 19244 30
160.0494 15584 24
192.0755 25644 40
194.0374 26732 42
195.0408 3328 5
209.0372 3432 5
219.0328 11416 17
226.0638 14500 22
235.9936 28084 44
236.996 3468 5
245.012 3264 5
251.0584 10488 16
268.0204 27612 43
269.0231 3928 6
277.0382 9080 14
278.9996 8792 13
311.0263 28276 44
312.0287 4608 7
//
