ACCESSION: EA018113
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 181
CH$NAME: Sulfamethazine
CH$NAME: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CH$NAME: 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14N4O2S
CH$EXACT_MASS: 278.0837
CH$SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
CH$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: KEGG D02436
CH$LINK: PUBCHEM CID:5327
CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5136
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.0918
MS$FOCUSED_ION: PRECURSOR_M/Z 279.091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.05
  68.0495 1 C4H6N+ 68.0495 -0.08
  80.0495 1 C5H6N+ 80.0495 -0.07
  81.0447 1 C4H5N2+ 81.0447 0.19
  82.0651 1 C5H8N+ 82.0651 -0.07
  92.0495 1 C6H6N+ 92.0495 0.05
  93.0572 1 C6H7N+ 93.0573 -0.87
  95.0603 1 C5H7N2+ 95.0604 -0.26
  96.0682 1 C5H8N2+ 96.0682 0.32
  107.0604 1 C6H7N2+ 107.0604 -0.14
  108.0444 1 C6H6NO+ 108.0444 -0.19
  110.06 1 C6H8NO+ 110.06 -0.55
  123.0793 1 C6H9N3+ 123.0791 1.96
  124.0869 1 C6H10N3+ 124.0869 0.05
  125.0709 1 C6H9N2O+ 125.0709 -0.39
  149.0234 1 C8H5O3+ 149.0233 0.47
  213.1136 1 C12H13N4+ 213.1135 0.78
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0386 47966.7 554
  68.0495 5421.7 62
  80.0495 10807.7 124
  81.0447 1768 20
  82.0651 3573.3 41
  92.0495 77839.6 899
  93.0572 4009.8 46
  95.0603 8508.8 98
  96.0682 3146 36
  107.0604 9285.1 107
  108.0444 71829.1 830
  110.06 5922.5 68
  123.0793 2192 25
  124.0869 86438.6 999
  125.0709 9797.5 113
  149.0234 2578.8 29
  213.1136 1820.6 21
