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MassBank Record: MSBNK-Athens_Univ-AU262006

Thiophanate-methyl; LC-ESI-QTOF; MS2; CE: Ramp 22.5-33.7 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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