ACCESSION: MSBNK-UFZ-UF411704
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 CID
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$SPLASH: splash10-000i-0920000000-a5852958a2884657e461
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0495 C6H6N+ 1 92.0495 -0.25
  93.0336 C6H5O+ 1 93.0335 0.81
  93.0573 C6H7N+ 1 93.0573 0.42
  94.0652 C6H8N+ 1 94.0651 0.91
  99.0556 C4H7N2O+ 1 99.0553 2.79
  107.0605 C6H7N2+ 1 107.0604 0.73
  108.0445 C6H6NO+ 1 108.0444 1.03
  110.0602 C6H8NO+ 2 110.06 1.58
  118.0653 C8H8N+ 2 118.0651 1.6
  131.0603 C8H7N2+ 1 131.0604 -0.32
  134.0603 C8H8NO+ 2 134.06 1.6
  135.0675 C8H9NO+ 2 135.0679 -2.63
  136.0759 C8H10NO+ 1 136.0757 1.4
  140.0167 C6H6NOS+ 1 140.0165 1.87
  146.0715 C8H8N3+ 2 146.0713 1.45
  147.0556 C2H13NO4S+ 2 147.056 -2.84
  147.0794 C8H9N3+ 1 147.0791 1.72
  148.0632 C8H8N2O+ 2 148.0631 0.68
  148.0872 C8H10N3+ 1 148.0869 1.67
  149.0712 C8H9N2O+ 1 149.0709 1.46
  150.0553 C8H8NO2+ 1 150.055 2.07
  151.0327 C7H7N2S+ 1 151.0324 1.81
  152.0706 C8H10NO2+ 2 152.0706 -0.25
  156.0117 C6H6NO2S+ 1 156.0114 1.83
  160.0873 C9H10N3+ 1 160.0869 2.32
  161.0019 C4H5N2O3S+ 2 161.0015 1.94
  161.0713 C9H9N2O+ 1 161.0709 2.02
  162.0665 C8H8N3O+ 2 162.0662 1.89
  172.0873 C10H10N3+ 1 172.0869 2.07
  173.0713 C10H9N2O+ 1 173.0709 1.98
  176.028 C8H6N3S+ 1 176.0277 1.65
  177.0119 C8H5N2OS+ 1 177.0117 1.21
  182.0273 C8H8NO2S+ 1 182.027 1.74
  188.0821 C10H10N3O+ 1 188.0818 1.5
  189.0663 C10H9N2O2+ 1 189.0659 2.38
  189.0899 C10H11N3O+ 1 189.0897 1.46
  190.0977 C10H12N3O+ 1 190.0975 1.27
  191.0818 C10H11N2O2+ 1 191.0815 1.34
  193.0434 C9H9N2OS+ 1 193.043 2.01
  194.0385 C8H8N3OS+ 1 194.0383 1.44
  195.0227 C8H7N2O2S+ 1 195.0223 2.07
  198.0222 C8H8NO3S+ 1 198.0219 1.15
  200.0375 C8H10NO3S+ 1 200.0376 -0.27
  202.0978 C11H12N3O+ 1 202.0975 1.52
  203.0817 C11H11N2O2+ 1 203.0815 1.07
  214.0978 C12H12N3O+ 1 214.0975 1.46
  216.0326 C8H10NO4S+ 1 216.0325 0.45
  218.0386 C10H8N3OS+ 2 218.0383 1.37
  219.0227 C10H7N2O2S+ 1 219.0223 1.72
  230.0927 C12H12N3O2+ 1 230.0924 1.48
  232.1084 C12H14N3O2+ 1 232.1081 1.63
  236.0491 C10H10N3O2S+ 2 236.0488 1.22
  254.0599 C10H12N3O3S+ 2 254.0594 1.94
  278.0599 C12H12N3O3S+ 1 278.0594 1.98
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  92.0495 4386.6 6
  93.0336 3903.7 5
  93.0573 2019.5 3
  94.0652 33562.1 50
  99.0556 7691.3 11
  107.0605 2182.3 3
  108.0445 43286.8 65
  110.0602 1761.3 2
  118.0653 5720.9 8
  131.0603 2769.1 4
  134.0603 82053 123
  135.0675 1906.1 2
  136.0759 447823 675
  140.0167 8479.7 12
  146.0715 45353.2 68
  147.0556 4913.8 7
  147.0794 19808.6 29
  148.0632 3296.1 4
  148.0872 9629.8 14
  149.0712 14405.3 21
  150.0553 14878.9 22
  151.0327 9596.2 14
  152.0706 2380.9 3
  156.0117 46319.8 69
  160.0873 40825.3 61
  161.0019 5732 8
  161.0713 4867.3 7
  162.0665 10611.7 15
  172.0873 14217.3 21
  173.0713 1738 2
  176.028 23694.6 35
  177.0119 10553.5 15
  182.0273 16458.8 24
  188.0821 524373 790
  189.0663 6479.1 9
  189.0899 97585.8 147
  190.0977 197358.1 297
  191.0818 16679.9 25
  193.0434 13541.9 20
  194.0385 306683.5 462
  195.0227 26028.9 39
  198.0222 662707.7 999
  200.0375 3045 4
  202.0978 66515.7 100
  203.0817 10711.7 16
  214.0978 62950.3 94
  216.0326 6584.3 9
  218.0386 41117.6 61
  219.0227 16343.8 24
  230.0927 122992.2 185
  232.1084 68504.3 103
  236.0491 399314.7 601
  254.0599 59648.9 89
  278.0599 36968.8 55
//