ACCESSION: MSBNK-UFZ-WANA0511213166PH
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 7.620 min

MS$FOCUSED_ION: BASE_PEAK 325.1721
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6730892
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$SPLASH: splash10-00lu-9800000000-9ab33f63b5fca6254705
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.68
  79.0543 C6H7+ 1 79.0542 0.71
  80.0495 C5H6N+ 1 80.0495 0.85
  92.0497 C6H6N+ 1 92.0495 2.11
  93.0337 C6H5O+ 1 93.0335 2.06
  93.0575 C6H7N+ 1 93.0573 1.92
  99.0555 C4H7N2O+ 1 99.0553 1.94
  105.0451 H11NO3S+ 2 105.0454 -2.61
  106.0653 CH14O3S+ 2 106.0658 -4.41
  107.0606 C6H7N2+ 2 107.0604 2.25
  110.0602 H14O4S+ 2 110.0607 -4.88
  119.0609 CH13NO3S+ 2 119.0611 -1.6
  131.0606 C8H7N2+ 2 131.0604 1.59
  133.0763 C8H9N2+ 1 133.076 2.04
  134.0603 C2H14O4S+ 2 134.0607 -3.2
  136.0759 C8H10NO+ 1 136.0757 1.48
  140.0166 C6H6NOS+ 1 140.0165 0.65
  143.0609 C3H13NO3S+ 2 143.0611 -1.49
  146.0716 C2H14N2O3S+ 2 146.072 -2.81
  147.0794 C8H9N3+ 1 147.0791 2.02
  148.0873 C8H10N3+ 1 148.0869 2.31
  150.0552 C8H8NO2+ 1 150.055 1.84
  156.0117 C6H6NO2S+ 1 156.0114 2.11
  160.0872 C9H10N3+ 1 160.0869 1.96
  161.0021 C12HO+ 2 161.0022 -0.34
  161.0714 C9H9N2O+ 1 161.0709 2.64
  173.0586 C9H7N3O+ 2 173.0584 1.11
  176.0282 C10H8OS+ 2 176.029 -4.85
  194.0386 C8H8N3OS+ 1 194.0383 1.84
  198.0223 C8H8NO3S+ 1 198.0219 1.96
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0385 348930.1 853
  79.0543 8596.9 21
  80.0495 7464.1 18
  92.0497 112540.8 275
  93.0337 102182.1 249
  93.0575 79453.1 194
  99.0555 43531.8 106
  105.0451 1003.3 2
  106.0653 24376 59
  107.0606 14439.7 35
  110.0602 9640.1 23
  119.0609 2367.2 5
  131.0606 6287.7 15
  133.0763 1700.7 4
  134.0603 408472.2 999
  136.0759 15142.5 37
  140.0166 2161.9 5
  143.0609 1441.5 3
  146.0716 43953.1 107
  147.0794 35165.6 86
  148.0873 5263.3 12
  150.0552 2045.3 5
  156.0117 20006.3 48
  160.0872 68275.6 166
  161.0021 4943.7 12
  161.0714 1883.9 4
  173.0586 2098.3 5
  176.0282 10096.8 24
  194.0386 3266.6 7
  198.0223 3761.8 9
//