ACCESSION: MSBNK-Eawag-EA024813
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 58478
CH$LINK: COMPTOX DTXSID00155362

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-014i-9300000000-839af2b0ed293eec1eee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  79.0542 C6H7+ 1 79.0542 -0.08
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0572 C6H7N+ 1 93.0573 -0.54
  96.0556 C4H6N3+ 1 96.0556 0.07
  106.0651 C7H8N+ 1 106.0651 0.14
  108.0444 C6H6NO+ 1 108.0444 0
  110.0599 C6H8NO+ 1 110.06 -1.09
  134.0599 C8H8NO+ 2 134.06 -0.67
  168.0552 C10H6N3+ 1 168.0556 -2.28
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0386 53662.3 999
  79.0542 3503.9 65
  92.0495 12052.5 224
  93.0572 1365.5 25
  96.0556 12473 232
  106.0651 2497.6 46
  108.0444 19526.7 363
  110.0599 1119.1 20
  134.0599 8024.9 149
  168.0552 1393.2 25
//