ACCESSION: EA024707
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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)}
  65.0386 1 C5H5+ 65.0386 -0.1
  66.0336 1 C4H4N+ 66.0338 -3.87
  68.0494 1 C4H6N+ 68.0495 -0.67
  77.0385 1 C6H5+ 77.0386 -0.6
  78.0338 1 C5H4N+ 78.0338 -0.58
  79.0544 1 C6H7+ 79.0542 1.81
  80.0495 1 C5H6N+ 80.0495 -0.07
  81.0447 1 C4H5N2+ 81.0447 0.07
  82.0649 1 C5H8N+ 82.0651 -2.99
  83.0602 1 C4H7N2+ 83.0604 -1.62
  92.0494 1 C6H6N+ 92.0495 -0.5
  93.0335 1 C6H5O+ 93.0335 0.09
  93.0573 1 C6H7N+ 93.0573 0.32
  94.0652 1 C6H8N+ 94.0651 0.68
  95.0603 1 C5H7N2+ 95.0604 -0.89
  96.0681 1 C5H8N2+ 96.0682 -0.73
  105.0449 1 C6H5N2+ 105.0447 1.57
  106.065 1 C7H8N+ 106.0651 -0.81
  107.0602 1 C6H7N2+ 107.0604 -1.16
  108.0443 1 C6H6NO+ 108.0444 -0.56
  110.0598 1 C6H8NO+ 110.06 -1.73
  123.0791 1 C6H9N3+ 123.0791 -0.31
  124.0868 1 C6H10N3+ 124.0869 -0.59
  125.0709 1 C6H9N2O+ 125.0709 0.01
  134.06 1 C8H8NO+ 134.06 -0.6
  196.0868 1 C12H10N3+ 196.0869 -0.78
  198.0903 1 C11H10N4+ 198.09 1.32
  211.0976 1 C12H11N4+ 211.0978 -1.1
  212.1053 1 C12H12N4+ 212.1056 -1.55
  213.1133 1 C12H13N4+ 213.1135 -1
  214.0974 1 C12H12N3O+ 214.0975 -0.32
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0386 343644.4 999
  66.0336 8260.1 24
  68.0494 13930.5 40
  77.0385 10682.9 31
  78.0338 8243.1 23
  79.0544 17607.3 51
  80.0495 25259.1 73
  81.0447 10003.2 29
  82.0649 13254.3 38
  83.0602 12076.9 35
  92.0494 86254.2 250
  93.0335 12082.8 35
  93.0573 18223.2 52
  94.0652 17690.9 51
  95.0603 80888 235
  96.0681 123482.5 358
  105.0449 8738.7 25
  106.065 26282.3 76
  107.0602 20878.6 60
  108.0443 156266.8 454
  110.0598 13763 40
  123.0791 54397.3 158
  124.0868 159967.6 465
  125.0709 26979.9 78
  134.06 59237.8 172
  196.0868 13596.2 39
  198.0903 9495.1 27
  211.0976 4642.6 13
  212.1053 15153.8 44
  213.1133 24977.8 72
  214.0974 4795.7 13
