ACCESSION: MSBNK-UFZ-WANA051125AF82PH
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014l-9400000000-1ff0f775b9c10f72e2c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.25
  77.0389 C6H5+ 1 77.0386 4.54
  79.0546 C6H7+ 1 79.0542 4.66
  80.0498 C5H6N+ 1 80.0495 4.37
  92.0499 C6H6N+ 2 92.0495 4.76
  93.0339 C6H5O+ 1 93.0335 4.69
  93.0578 C6H7N+ 2 93.0573 4.87
  94.0656 H14O3S+ 1 94.0658 -2.3
  99.0558 C4H7N2O+ 1 99.0553 4.87
  105.0451 H11NO3S+ 2 105.0454 -2.54
  106.0657 CH14O3S+ 1 106.0658 -0.89
  107.0607 C6H7N2+ 2 107.0604 2.96
  108.0449 H12O4S+ 2 108.0451 -1.86
  110.0606 H14O4S+ 1 110.0607 -0.99
  131.0608 C2H13NO3S+ 2 131.0611 -2.4
  134.0607 C2H14O4S+ 2 134.0607 -0.24
  146.072 C2H14N2O3S+ 2 146.072 0.43
  147.0799 C10H11O+ 1 147.0804 -3.48
  160.0873 C9H10N3+ 1 160.0869 2.53
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0387 126208.6 999
  77.0389 1717.5 13
  79.0546 5376.5 42
  80.0498 6971.2 55
  92.0499 40792.9 322
  93.0339 15229.4 120
  93.0578 20132 159
  94.0656 8198.2 64
  99.0558 4210.7 33
  105.0451 1523 12
  106.0657 9719.7 76
  107.0607 3799.6 30
  108.0449 47876.6 378
  110.0606 4065.7 32
  131.0608 1334.5 10
  134.0607 19963.8 158
  146.072 7965.1 63
  147.0799 3507.7 27
  160.0873 3660.4 28
//