ACCESSION: MSBNK-Athens_Univ-AU262006
RECORD_TITLE: Thiophanate-methyl; LC-ESI-QTOF; MS2; CE: Ramp 22.5-33.7 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 Ramp 22.5-33.7 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$CHROMATOGRAPHY: RETENTION_TIME 6.917 min
AC$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 343.0525
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$SPLASH: splash10-0udi-0900000000-9bfd68bc2106bd808df4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0054 C2H4NS+ 1 74.0059 -6.35
76.039 C2H6NO2+ 3 76.0393 -4.28
85.9693 C2NOS+ 1 85.9695 -2.3
109.076 C6H9N2+ 3 109.076 -0.16
117.9956 C3H4NO2S+ 2 117.9957 -1.41
118.0515 C7H6N2+ 4 118.0525 -9.22
134.07 C7H8N3+ 4 134.0713 -9.86
135.0538 C4H9NO4+ 5 135.0526 8.86
149.0153 C4H7NO3S+ 5 149.0141 8.14
151.0313 C7H7N2S+ 5 151.0324 -7.4
152.0343 C6[13]CH7N2S+ 1 152.0363 -13.52
153.0271 C7H7N2[34]S+ 1 153.0288 -11.07
160.0492 C8H6N3O+ 5 160.0505 -8.35
161.0521 C7[13]CH6N3O+ 1 161.0544 -14.37
177.0105 H9N4O3S2+ 6 177.0111 -2.96
192.0755 C9H10N3O2+ 4 192.0768 -6.67
192.9868 C5H7NO3S2+ 5 192.9862 3.1
193.0797 C8[13]CH10N3O2+ 1 193.0807 -5.12
194.0369 C5H10N2O4S+ 7 194.0356 6.59
219.0326 C9H7N4OS+ 8 219.0335 -4.25
226.0629 C9H12N3O2S+ 4 226.0645 -7.03
235.9931 C9H6N3OS2+ 6 235.9947 -6.57
236.9972 C8[13]CH6N3OS2+ 1 236.9986 -5.96
245.0116 C10H5N4O2S+ 5 245.0128 -4.81
251.0604 C12H13NO3S+ 4 251.0611 -2.57
268.0201 C10H10N3O2S2+ 4 268.0209 -2.83
277.038 C11H9N4O3S+ 5 277.039 -3.54
279.0004 C10H7N4O2S2+ 2 279.0005 -0.3
311.0254 C11H11N4O3S2+ 1 311.0267 -4.12
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
74.0054 13596 35
76.039 8952 23
85.9693 10648 28
109.076 3168 8
117.9956 5488 14
118.0515 2076 5
134.07 2940 7
135.0538 5268 13
149.0153 10072 26
151.0313 377356 999
152.0343 37356 98
153.0271 18860 49
160.0492 27828 73
161.0521 2900 7
177.0105 3352 8
192.0755 17992 47
192.9868 6372 16
193.0797 1972 5
194.0369 13468 35
219.0326 6876 18
226.0629 2888 7
235.9931 16736 44
236.9972 1988 5
245.0116 2416 6
251.0604 3888 10
268.0201 7916 20
277.038 3520 9
279.0004 3192 8
311.0254 6096 16
//
