ACCESSION: MSBNK-UFZ-UF409902
RECORD_TITLE: Sulfadimidin / sulfamethazin; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-05fu-4900000000-95b487899628a8694b93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0496 C5H6N+ 1 80.0495 1.11
  81.0448 C4H5N2+ 1 81.0447 1.54
  92.0495 C6H6N+ 1 92.0495 0.75
  93.0574 C6H7N+ 1 93.0573 0.99
  94.0649 C6H8N+ 1 94.0651 -2.09
  95.0604 C5H7N2+ 1 95.0604 0.55
  105.0448 C6H5N2+ 1 105.0447 0.37
  107.0605 C6H7N2+ 1 107.0604 1.16
  108.0445 C6H6NO+ 1 108.0444 0.89
  110.0601 C6H8NO+ 1 110.06 0.89
  120.0558 C6H6N3+ 1 120.0556 1.32
  122.0715 C6H8N3+ 1 122.0713 1.67
  123.0793 C6H9N3+ 1 123.0791 1.82
  124.087 C6H10N3+ 1 124.0869 0.86
  125.071 C6H9N2O+ 1 125.0709 0.87
  149.0236 C8H5O3+ 2 149.0233 1.75
  156.0116 C6H6NO2S+ 1 156.0114 1.34
  186.0335 C6H8N3O2S+ 1 186.0332 1.63
  196.0873 C12H10N3+ 1 196.0869 1.88
  204.044 C12H4N4+ 1 204.043 4.73
  213.1137 C12H13N4+ 1 213.1135 1.02
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  80.0496 31148.5 67
  81.0448 13043.2 28
  92.0495 439275.2 954
  93.0574 15496.8 33
  94.0649 2078.6 4
  95.0604 53709.1 116
  105.0448 2843.8 6
  107.0605 26779.2 58
  108.0445 398292 865
  110.0601 32012.6 69
  120.0558 4697.9 10
  122.0715 18061.8 39
  123.0793 13474 29
  124.087 459743.3 999
  125.071 28296.5 61
  149.0236 17297.1 37
  156.0116 8638.1 18
  186.0335 10138.1 22
  196.0873 13114.8 28
  204.044 6543.1 14
  213.1137 28396.6 61
//