ACCESSION: EA024807
RECORD_TITLE: N4-Acetylsulfadiazine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$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 -0.1
  67.0288 1 C3H3N2+ 67.0291 -3.65
  79.0541 1 C6H7+ 79.0542 -1.1
  92.0495 1 C6H6N+ 92.0495 0.05
  93.0337 1 C6H5O+ 93.0335 2.35
  93.0572 1 C6H7N+ 93.0573 -1.51
  94.065 1 C6H8N+ 94.0651 -1.02
  96.0556 1 C4H6N3+ 96.0556 -0.04
  106.0652 1 C7H8N+ 106.0651 0.98
  108.0444 1 C6H6NO+ 108.0444 -0.19
  110.0599 1 C6H8NO+ 110.06 -1.18
  134.0603 1 C8H8NO+ 134.06 1.79
  168.0562 1 C10H6N3+ 168.0556 3.31
  185.0816 1 C10H9N4+ 185.0822 -3.2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0386 110944.7 999
  67.0288 2833.7 25
  79.0541 5467.5 49
  92.0495 30791.5 277
  93.0337 3506.6 31
  93.0572 3762.5 33
  94.065 3859.8 34
  96.0556 26696.2 240
  106.0652 8272.8 74
  108.0444 45234.4 407
  110.0599 4974.5 44
  134.0603 13282.5 119
  168.0562 4300.3 38
  185.0816 7065.6 63
