ACCESSION: EA024811
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; 60%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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 0.05
  92.0494 1 C6H6N+ 92.0495 -0.71
  93.0335 1 C6H5O+ 93.0335 -0.12
  93.0572 1 C6H7N+ 93.0573 -0.97
  94.0651 1 C6H8N+ 94.0651 0.05
  96.0557 1 C4H6N3+ 96.0556 0.38
  106.0655 1 C7H8N+ 106.0651 3.43
  108.0444 1 C6H6NO+ 108.0444 0.37
  134.06 1 C8H8NO+ 134.06 0
  136.076 1 C8H10NO+ 136.0757 1.91
  156.0114 1 C6H6NO2S+ 156.0114 0.28
  158.0022 1 C4H4N3O2S+ 158.0019 1.94
  162.0663 1 C8H8N3O+ 162.0662 1
  185.0823 1 C10H9N4+ 185.0822 0.63
  198.0219 1 C8H8NO3S+ 198.0219 -0.46
  227.0924 1 C12H11N4O+ 227.0927 -1.53
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0386 39759.3 346
  92.0494 6884.5 60
  93.0335 9270.3 80
  93.0572 2322.6 20
  94.0651 5768.8 50
  96.0557 25992.4 226
  106.0655 2933.1 25
  108.0444 42954.4 374
  134.06 114593.1 999
  136.076 4888.4 42
  156.0114 4322.8 37
  158.0022 4306.4 37
  162.0663 4644.7 40
  185.0823 9251.1 80
  198.0219 4095.1 35
  227.0924 5438.9 47
