ACCESSION: EA024805
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; 60%; 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 248
CH$NAME: N4-Acetylsulfadiazine
CH$NAME: N-[4-(2-pyrimidinylsulfamoyl)phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N4O3S
CH$EXACT_MASS: 292.0630
CH$SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
CH$IUPAC: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
CH$LINK: CAS 127-74-2
CH$LINK: PUBCHEM CID:64952
CH$LINK: INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58478
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 293.0713
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0703
MS$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 -0.25
  92.0495 1 C6H6N+ 92.0495 0.7
  93.0334 1 C6H5O+ 93.0335 -0.55
  93.0573 1 C6H7N+ 93.0573 0.42
  94.0649 1 C6H8N+ 94.0651 -2.82
  96.0556 1 C4H6N3+ 96.0556 0.07
  106.0651 1 C7H8N+ 106.0651 -0.34
  108.0443 1 C6H6NO+ 108.0444 -0.37
  134.06 1 C8H8NO+ 134.06 -0.23
  136.0756 1 C8H10NO+ 136.0757 -0.37
  156.0113 1 C6H6NO2S+ 156.0114 -0.49
  158.0015 1 C4H4N3O2S+ 158.0019 -2.3
  162.0658 1 C8H8N3O+ 162.0662 -2.7
  185.0819 1 C10H9N4+ 185.0822 -1.69
  198.0223 1 C8H8NO3S+ 198.0219 1.82
  227.0928 1 C12H11N4O+ 227.0927 0.5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0386 90445.3 384
  92.0495 15785.7 67
  93.0334 16672.5 70
  93.0573 2979.5 12
  94.0649 9215.1 39
  96.0556 48255 204
  106.0651 4350.7 18
  108.0443 87213 370
  134.06 235190.5 999
  136.0756 14599.9 62
  156.0113 9393 39
  158.0015 8328.7 35
  162.0658 9269.5 39
  185.0819 17281.7 73
  198.0223 7035.6 29
  227.0928 6140.3 26
