ACCESSION: MSBNK-UFZ-WANA051113D9F1PH
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-001i-1900000000-cd379bc9e3739051d859
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.4
  92.0496 C6H6N+ 1 92.0495 1.38
  93.0336 C6H5O+ 1 93.0335 1.17
  93.0574 C6H7N+ 1 93.0573 1.36
  94.0652 C6H8N+ 1 94.0651 0.84
  98.0473 C4H6N2O+ 1 98.0475 -1.31
  99.0554 C4H7N2O+ 1 99.0553 1.31
  106.0651 C7H8N+ 1 106.0651 0.17
  107.0605 C6H7N2+ 1 107.0604 1.41
  108.0445 C6H6NO+ 1 108.0444 1.16
  110.0601 C6H8NO+ 1 110.06 0.1
  131.0607 C8H7N2+ 2 131.0604 2.28
  132.0683 C8H8N2+ 2 132.0682 0.76
  134.0602 C8H8NO+ 2 134.06 1.25
  135.0678 C8H9NO+ 2 135.0679 -0.23
  136.0758 C8H10NO+ 1 136.0757 0.78
  140.0167 C6H6NOS+ 1 140.0165 1.71
  146.0714 C8H8N3+ 2 146.0713 1.18
  147.0554 C8H7N2O+ 2 147.0553 0.48
  147.0793 C8H9N3+ 1 147.0791 1.17
  148.0632 C8H8N2O+ 2 148.0631 0.89
  148.0871 C8H10N3+ 1 148.0869 1.36
  149.0715 C8H9N2O+ 1 149.0709 3.64
  150.0552 C8H8NO2+ 1 150.055 1.41
  150.0793 C8H10N2O+ 1 150.0788 3.82
  151.0327 C7H7N2S+ 1 151.0324 1.5
  152.071 C8H10NO2+ 1 152.0706 2.29
  156.0116 C6H6NO2S+ 1 156.0114 1.31
  156.9952 C6H5O3S+ 1 156.9954 -1.48
  160.0871 C9H10N3+ 1 160.0869 1.27
  161.0018 C4H5N2O3S+ 2 161.0015 1.69
  161.0711 C9H9N2O+ 1 161.0709 1.2
  162.0664 C8H8N3O+ 2 162.0662 1.11
  172.0867 C10H10N3+ 1 172.0869 -1.05
  174.0224 C6H8NO3S+ 1 174.0219 2.52
  174.0792 C10H10N2O+ 1 174.0788 2.78
  176.028 C8H6N3S+ 1 176.0277 1.6
  177.0118 C8H5N2OS+ 1 177.0117 0.59
  188.0821 C10H10N3O+ 1 188.0818 1.48
  189.09 C10H11N3O+ 1 189.0897 1.97
  190.0978 C10H12N3O+ 1 190.0975 1.41
  194.0386 C8H8N3OS+ 1 194.0383 1.5
  198.0222 C8H8NO3S+ 1 198.0219 1.35
  201.0664 C11H9N2O2+ 1 201.0659 2.69
  202.0976 C11H12N3O+ 1 202.0975 0.77
  214.0976 C12H12N3O+ 1 214.0975 0.72
  216.0895 C12H12N2O2+ 1 216.0893 0.69
  218.0385 C10H8N3OS+ 1 218.0383 0.95
  236.0483 C10H10N3O2S+ 1 236.0488 -2.11
  296.0704 C12H14N3O4S+ 1 296.07 1.48
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  65.0385 107138.8 116
  92.0496 43669.6 47
  93.0336 52815.6 57
  93.0574 113807.9 124
  94.0652 26421.5 28
  98.0473 2961.1 3
  99.0554 90090.3 98
  106.0651 4142.8 4
  107.0605 11741.7 12
  108.0445 350563.8 382
  110.0601 5847.2 6
  131.0607 4905 5
  132.0683 5487.4 5
  134.0602 914889.8 999
  135.0678 15901 17
  136.0758 123206.3 134
  140.0167 3405.7 3
  146.0714 72710.2 79
  147.0554 2744.4 2
  147.0793 53728.5 58
  148.0632 1822.5 1
  148.0871 19540.2 21
  149.0715 1852.8 2
  150.0552 28379.6 30
  150.0793 2521.1 2
  151.0327 3997.6 4
  152.071 9371.7 10
  156.0116 72634.9 79
  156.9952 3181.6 3
  160.0871 142504.3 155
  161.0018 15449.3 16
  161.0711 3294.7 3
  162.0664 148119.7 161
  172.0867 2936.5 3
  174.0224 2612.5 2
  174.0792 2464.2 2
  176.028 22817.1 24
  177.0118 1773.2 1
  188.0821 82287.5 89
  189.09 19427.1 21
  190.0978 25208.6 27
  194.0386 48431.5 52
  198.0222 229637.1 250
  201.0664 10253 11
  202.0976 3164.9 3
  214.0976 2888.3 3
  216.0895 3704.6 4
  218.0385 2942.2 3
  236.0483 5068 5
  296.0704 8730 9
//