ACCESSION: MSBNK-UFZ-UF411701
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4117

CH$NAME: Acetyl-sulfamethoxazole
CH$NAME: N-[4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃O₄S
CH$EXACT_MASS: 295.0627
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.115 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-001i-1900000000-76574618744c5891f79c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.15
  80.0496 C5H6N+ 1 80.0495 1.49
  92.0496 C6H6N+ 1 92.0495 1.33
  93.0336 C6H5O+ 1 93.0335 1.3
  93.0574 C6H7N+ 1 93.0573 1.08
  94.0652 C6H8N+ 1 94.0651 1.07
  97.0394 C4H5N2O+ 1 97.0396 -2.08
  98.0476 C4H6N2O+ 1 98.0475 1.78
  99.0554 C4H7N2O+ 1 99.0553 1.02
  106.0653 C7H8N+ 1 106.0651 1.46
  107.0605 C6H7N2+ 1 107.0604 1.37
  108.0445 C6H6NO+ 1 108.0444 1.1
  110.0602 C6H8NO+ 2 110.06 1.31
  118.053 C7H6N2+ 2 118.0525 3.63
  118.0656 C8H8N+ 2 118.0651 3.73
  121.04 C6H5N2O+ 2 121.0396 2.59
  131.0608 C8H7N2+ 2 131.0604 3.29
  132.0684 C8H8N2+ 2 132.0682 1.51
  134.0602 C8H8NO+ 2 134.06 1.03
  135.0682 C8H9NO+ 1 135.0679 2.46
  136.0758 C8H10NO+ 1 136.0757 0.95
  140.0167 C6H6NOS+ 1 140.0165 1.54
  146.0715 C8H8N3+ 2 146.0713 1.56
  147.0561 C2H13NO4S+ 1 147.056 0.48
  147.0793 C8H9N3+ 1 147.0791 1.2
  148.0629 C8H8N2O+ 1 148.0631 -1.17
  148.0872 C8H10N3+ 1 148.0869 1.98
  150.0553 C8H8NO2+ 1 150.055 2.37
  151.0324 C7H7N2S+ 1 151.0324 -0.11
  152.0707 C8H10NO2+ 1 152.0706 0.85
  156.0116 C6H6NO2S+ 1 156.0114 1.64
  160.0872 C9H10N3+ 1 160.0869 1.46
  161.0018 C4H5N2O3S+ 2 161.0015 1.56
  161.0709 C9H9N2O+ 1 161.0709 -0.54
  162.0664 C8H8N3O+ 2 162.0662 1.52
  176.028 C8H6N3S+ 1 176.0277 1.82
  188.0821 C10H10N3O+ 1 188.0818 1.58
  189.0901 C10H11N3O+ 2 189.0897 2.11
  190.0977 C10H12N3O+ 1 190.0975 1.1
  194.0386 C8H8N3OS+ 2 194.0383 1.99
  198.0222 C8H8NO3S+ 1 198.0219 1.46
  201.0662 C11H9N2O2+ 1 201.0659 1.72
  202.0975 C11H12N3O+ 1 202.0975 0.16
  218.0384 C10H8N3OS+ 1 218.0383 0.46
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  79.0543 1954.5 2
  80.0496 4749.9 5
  92.0496 63559 69
  93.0336 53887.3 59
  93.0574 90717.1 99
  94.0652 29449.9 32
  97.0394 1358.5 1
  98.0476 4948.9 5
  99.0554 60353.1 66
  106.0653 12072.2 13
  107.0605 11681.8 12
  108.0445 334517.9 366
  110.0602 5006.2 5
  118.053 1696 1
  118.0656 1701.4 1
  121.04 2412 2
  131.0608 3836.9 4
  132.0684 6219.2 6
  134.0602 910730.9 999
  135.0682 3626.2 3
  136.0758 53614.1 58
  140.0167 7245 7
  146.0715 63225.7 69
  147.0561 2462.1 2
  147.0793 49163.2 53
  148.0629 2308.2 2
  148.0872 13614.9 14
  150.0553 11158.1 12
  151.0324 2691.9 2
  152.0707 2436.4 2
  156.0116 50649.8 55
  160.0872 125389.6 137
  161.0018 12404.7 13
  161.0709 3020.6 3
  162.0664 57323.6 62
  176.028 20311.1 22
  188.0821 26496.2 29
  189.0901 9001.6 9
  190.0977 8252.4 9
  194.0386 19319.7 21
  198.0222 63013.9 69
  201.0662 14512.1 15
  202.0975 1884.5 2
  218.0384 1495.9 1
//