ACCESSION: EA024713
RECORD_TITLE: N4-Acetylsulfamethazine; 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 247
CH$NAME: N4-Acetylsulfamethazine
CH$NAME: N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N4O3S
CH$EXACT_MASS: 320.0943
CH$SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
CH$IUPAC: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
CH$LINK: CAS 100-90-3
CH$LINK: PUBCHEM CID:66855
CH$LINK: INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60219
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1016
MS$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)}
  54.0338 1 C3H4N+ 54.0338 -0.29
  65.0386 1 C5H5+ 65.0386 0.51
  66.0338 1 C4H4N+ 66.0338 0.07
  68.0495 1 C4H6N+ 68.0495 0.51
  77.0386 1 C6H5+ 77.0386 0.04
  78.0339 1 C5H4N+ 78.0338 0.31
  79.0542 1 C6H7+ 79.0542 0.17
  80.0495 1 C5H6N+ 80.0495 0.05
  81.0447 1 C4H5N2+ 81.0447 -0.67
  82.0651 1 C5H8N+ 82.0651 -0.31
  83.0603 1 C4H7N2+ 83.0604 -0.78
  92.0495 1 C6H6N+ 92.0495 -0.06
  93.0335 1 C6H5O+ 93.0335 -0.12
  93.0573 1 C6H7N+ 93.0573 0.1
  94.0651 1 C6H8N+ 94.0651 -0.17
  95.0604 1 C5H7N2+ 95.0604 -0.05
  96.0682 1 C5H8N2+ 96.0682 0
  105.0447 1 C6H5N2+ 105.0447 -0.42
  106.0651 1 C7H8N+ 106.0651 -0.24
  107.0604 1 C6H7N2+ 107.0604 -0.14
  108.0444 1 C6H6NO+ 108.0444 0
  110.06 1 C6H8NO+ 110.06 -0.09
  122.0713 1 C6H8N3+ 122.0713 0.3
  123.0791 1 C6H9N3+ 123.0791 -0.15
  124.0869 1 C6H10N3+ 124.0869 -0.03
  125.0709 1 C6H9N2O+ 125.0709 -0.07
  134.06 1 C8H8NO+ 134.06 -0.45
  196.0868 1 C12H10N3+ 196.0869 -0.84
  198.0898 1 C11H10N4+ 198.09 -0.85
  211.098 1 C12H11N4+ 211.0978 0.79
  212.1057 1 C12H12N4+ 212.1056 0.43
  213.1134 1 C12H13N4+ 213.1135 -0.44
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  54.0338 1680.1 10
  65.0386 160994.9 999
  66.0338 2765.5 17
  68.0495 2649.3 16
  77.0386 4217.7 26
  78.0339 4491.8 27
  79.0542 7691.2 47
  80.0495 8846.2 54
  81.0447 2374.2 14
  82.0651 4827.2 29
  83.0603 4755 29
  92.0495 40865.6 253
  93.0335 5076.5 31
  93.0573 7275.5 45
  94.0651 6715.9 41
  95.0604 38449.9 238
  96.0682 60510.5 375
  105.0447 2725.3 16
  106.0651 11780.4 73
  107.0604 9939.2 61
  108.0444 70661.7 438
  110.06 5708.3 35
  122.0713 3534.6 21
  123.0791 21883.6 135
  124.0869 69424 430
  125.0709 10885.9 67
  134.06 21304 132
  196.0868 5843.6 36
  198.0898 3333.9 20
  211.098 1512.4 9
  212.1057 9044.8 56
  213.1134 7495.7 46
