ACCESSION: MSBNK-UFZ-UF409901
RECORD_TITLE: Sulfadimidin / sulfamethazin; 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 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 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 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$SPLASH: splash10-0abc-2910000000-f56221aae64496f78e4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.63
  81.0448 C4H5N2+ 1 81.0447 1.26
  92.0495 C6H6N+ 1 92.0495 0.58
  93.0573 C6H7N+ 1 93.0573 0.17
  94.0654 C6H8N+ 1 94.0651 2.45
  95.0604 C5H7N2+ 1 95.0604 0.79
  105.0449 C6H5N2+ 1 105.0447 1.31
  107.0604 C6H7N2+ 1 107.0604 0.09
  108.0444 C6H6NO+ 1 108.0444 0.54
  110.0601 C6H8NO+ 1 110.06 0.96
  120.0558 C6H6N3+ 1 120.0556 1.12
  122.0714 C6H8N3+ 1 122.0713 1.36
  123.0793 C6H9N3+ 1 123.0791 1.82
  124.087 C6H10N3+ 1 124.0869 0.49
  125.071 C6H9N2O+ 1 125.0709 0.57
  149.0235 C8H5O3+ 2 149.0233 0.93
  156.0115 C6H6NO2S+ 1 156.0114 0.95
  186.0333 C6H8N3O2S+ 1 186.0332 0.81
  196.0867 C12H10N3+ 1 196.0869 -1.31
  204.044 C12H4N4+ 1 204.043 4.58
  213.1137 C12H13N4+ 1 213.1135 0.95
  279.0915 C12H15N4O2S+ 1 279.091 1.67
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  80.0495 4906.6 8
  81.0448 11314.2 18
  92.0495 374635 618
  93.0573 13244.4 21
  94.0654 3432.7 5
  95.0604 40026.2 66
  105.0449 1949.8 3
  107.0604 1803.4 2
  108.0444 479663.1 791
  110.0601 14629.4 24
  120.0558 8596.4 14
  122.0714 43635.8 71
  123.0793 20555.8 33
  124.087 605467.8 999
  125.071 4671.6 7
  149.0235 41369.8 68
  156.0115 219413.5 362
  186.0333 210908.9 347
  196.0867 1683 2
  204.044 118631.7 195
  213.1137 91756.6 151
  279.0915 7824.7 12
//