ACCESSION: MSBNK-UFZ-WANA051111C9CFPH
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Acetyl-sulfamethoxazole
CH$NAME: Acetylsulfamethoxazole
CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃O₄S
CH$EXACT_MASS: 295.062676896
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
CH$LINK: CAS 21312-10-7
CH$LINK: CHEBI 31169
CH$LINK: KEGG D01601
CH$LINK: PUBCHEM CID:65280
CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58771
CH$LINK: COMPTOX DTXSID8049044

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min

MS$FOCUSED_ION: BASE_PEAK 296.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12314598
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0012-0900000000-5bbce07529adba9c0516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.51
  92.0496 C6H6N+ 1 92.0495 1.21
  93.0336 C6H5O+ 1 93.0335 1.17
  93.0574 C6H7N+ 1 93.0573 1.11
  94.0652 C6H8N+ 1 94.0651 1
  97.0398 C4H5N2O+ 1 97.0396 1.99
  98.0475 C4H6N2O+ 1 98.0475 0.56
  99.0554 C4H7N2O+ 1 99.0553 1.08
  107.0606 C6H7N2+ 2 107.0604 1.9
  108.0445 C6H6NO+ 1 108.0444 1.02
  110.0601 C6H8NO+ 1 110.06 0.93
  118.0654 C8H8N+ 2 118.0651 2.4
  123.0556 C6H7N2O+ 2 123.0553 2.51
  131.0606 C8H7N2+ 2 131.0604 1.58
  132.0684 C8H8N2+ 2 132.0682 1.34
  134.0602 C8H8NO+ 2 134.06 1.25
  135.068 C8H9NO+ 1 135.0679 0.9
  136.0758 C8H10NO+ 1 136.0757 0.89
  140.0168 C6H6NOS+ 1 140.0165 2.36
  145.0762 C9H9N2+ 1 145.076 1.06
  146.0714 C8H8N3+ 2 146.0713 1.18
  147.0556 C8H7N2O+ 2 147.0553 2.24
  147.0793 C8H9N3+ 1 147.0791 1.17
  148.0633 C8H8N2O+ 2 148.0631 0.99
  148.0871 C8H10N3+ 1 148.0869 0.95
  149.0711 C8H9N2O+ 1 149.0709 1.08
  150.0552 C8H8NO2+ 1 150.055 1.31
  150.079 C8H10N2O+ 1 150.0788 1.37
  151.0327 C7H7N2S+ 1 151.0324 1.5
  152.0708 C8H10NO2+ 1 152.0706 0.98
  156.0116 C6H6NO2S+ 1 156.0114 1.21
  156.9957 C6H5O3S+ 1 156.9954 1.72
  160.0871 C9H10N3+ 1 160.0869 1.17
  161.0017 C4H5N2O3S+ 2 161.0015 1.03
  161.0713 C9H9N2O+ 1 161.0709 2.14
  162.0664 C8H8N3O+ 2 162.0662 1.11
  163.0871 C9H11N2O+ 1 163.0866 3.42
  172.0872 C10H10N3+ 1 172.0869 1.43
  173.0716 C10H9N2O+ 1 173.0709 3.76
  174.0222 C6H8NO3S+ 1 174.0219 1.55
  176.0279 C8H6N3S+ 1 176.0277 1.25
  177.012 C8H5N2OS+ 1 177.0117 1.88
  188.0821 C10H10N3O+ 1 188.0818 1.48
  189.0899 C10H11N3O+ 1 189.0897 1.33
  190.0977 C10H12N3O+ 1 190.0975 1.09
  191.0819 C10H11N2O2+ 1 191.0815 1.85
  193.0435 C9H9N2OS+ 1 193.043 2.43
  194.0385 C8H8N3OS+ 1 194.0383 1.35
  195.0222 C8H7N2O2S+ 1 195.0223 -0.18
  198.0222 C8H8NO3S+ 1 198.0219 1.19
  201.0661 C11H9N2O2+ 1 201.0659 1.25
  202.0978 C11H12N3O+ 1 202.0975 1.38
  205.0973 C11H13N2O2+ 1 205.0972 0.53
  214.0977 C12H12N3O+ 1 214.0975 1.15
  216.0327 C8H10NO4S+ 1 216.0325 1.05
  216.0897 C12H12N2O2+ 1 216.0893 1.54
  218.0387 C10H8N3OS+ 2 218.0383 1.86
  230.0926 C12H12N3O2+ 1 230.0924 0.9
  232.1085 C12H14N3O2+ 1 232.1081 1.77
  236.0491 C10H10N3O2S+ 2 236.0488 1.25
  254.0596 C10H12N3O3S+ 2 254.0594 0.79
  278.0598 C12H12N3O3S+ 1 278.0594 1.47
  296.0704 C12H14N3O4S+ 1 296.07 1.37
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  65.0385 28197.5 35
  92.0496 24774.4 31
  93.0336 29516.5 37
  93.0574 114162.3 145
  94.0652 18027 22
  97.0398 1812.3 2
  98.0475 2424.3 3
  99.0554 132526.9 168
  107.0606 12309 15
  108.0445 364711 464
  110.0601 7016.7 8
  118.0654 4662 5
  123.0556 1764.6 2
  131.0606 4237 5
  132.0684 2932.6 3
  134.0602 784306.3 999
  135.068 40506.5 51
  136.0758 356194.4 453
  140.0168 2036.1 2
  145.0762 2468.3 3
  146.0714 73381.9 93
  147.0556 3138 3
  147.0793 51465.8 65
  148.0633 2583.5 3
  148.0871 24059.9 30
  149.0711 6401.9 8
  150.0552 65607.9 83
  150.079 6693.6 8
  151.0327 5626.3 7
  152.0708 19456.4 24
  156.0116 87983.3 112
  156.9957 6133.8 7
  160.0871 151154 192
  161.0017 21144.7 26
  161.0713 2538.7 3
  162.0664 218355.8 278
  163.0871 2238.8 2
  172.0872 8883.1 11
  173.0716 2252 2
  174.0222 6879.8 8
  176.0279 21069.4 26
  177.012 2143.4 2
  188.0821 272930.8 347
  189.0899 48394.5 61
  190.0977 96018.1 122
  191.0819 2687.9 3
  193.0435 5097.4 6
  194.0385 147677.6 188
  195.0222 3847.1 4
  198.0222 708417.1 902
  201.0661 8699.1 11
  202.0978 15767.9 20
  205.0973 2866.3 3
  214.0977 10565.9 13
  216.0327 3849 4
  216.0897 7727.7 9
  218.0387 12885.2 16
  230.0926 7185.9 9
  232.1085 10500.9 13
  236.0491 48624.6 61
  254.0596 6125 7
  278.0598 2679.5 3
  296.0704 173786.4 221
//