ACCESSION: MSBNK-UFZ-UF409903
RECORD_TITLE: Sulfadimidin / sulfamethazin; LC-ESI-ITFT; MS2; CE: 35; 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 4099

CH$NAME: Sulfadimidin / sulfamethazin
CH$NAME: Sulfamethazine
CH$NAME: 4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₂S
CH$EXACT_MASS: 278.0837
CH$SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1
CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS 57-68-1
CH$LINK: CHEBI 102265
CH$LINK: KEGG D02436
CH$LINK: PUBCHEM CID:5327
CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5136
CH$LINK: COMPTOX DTXSID6021290

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 15.703 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 279.091
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$SPLASH: splash10-000i-0920000000-e0e94f67285e005d0e3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0496 C6H6N+ 1 92.0495 0.83
  95.0605 C5H7N2+ 1 95.0604 1.35
  108.0445 C6H6NO+ 1 108.0444 1.1
  122.0715 C6H8N3+ 1 122.0713 2.11
  124.087 C6H10N3+ 1 124.0869 0.98
  149.0235 C8H5O3+ 2 149.0233 1.34
  156.0116 C6H6NO2S+ 1 156.0114 1.24
  174.0219 C12H2N2+ 1 174.0212 3.54
  186.0334 C6H8N3O2S+ 1 186.0332 0.97
  203.0596 C6H11N4O2S+ 1 203.0597 -0.77
  204.044 C12H4N4+ 1 204.043 4.65
  213.1138 C12H13N4+ 1 213.1135 1.67
  218.0596 C7H12N3O3S+ 1 218.0594 0.75
  261.0809 C12H13N4OS+ 1 261.0805 1.85
  279.0913 C12H15N4O2S+ 1 279.091 0.91
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  92.0496 25750.8 15
  95.0605 1923.3 1
  108.0445 20170 12
  122.0715 9623.9 5
  124.087 187204.9 114
  149.0235 48012.5 29
  156.0116 178401.5 109
  174.0219 3718 2
  186.0334 1626958.8 999
  203.0596 17925.6 11
  204.044 227746.9 139
  213.1138 24557.5 15
  218.0596 7585.2 4
  261.0809 16067.7 9
  279.0913 381336.6 234
//