ACCESSION: MSBNK-Eawag-EA015608
RECORD_TITLE: Asulam; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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 156

CH$NAME: Asulam
CH$NAME: N-(4-aminophenyl)sulfonylcarbamic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀N₂O₄S
CH$EXACT_MASS: 230.0356
CH$SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1
CH$IUPAC: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
CH$LINK: CAS 3337-71-1
CH$LINK: PUBCHEM CID:18752
CH$LINK: INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17707
CH$LINK: COMPTOX DTXSID8023890

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 231.0435
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0434
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$SPLASH: splash10-0a4i-1910000000-0231b8a5cc2bf45326ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.02
  68.0494 C4H6N+ 1 68.0495 -1.11
  80.0495 C5H6N+ 1 80.0495 0.8
  92.0494 C6H6N+ 1 92.0495 -0.5
  108.0444 C6H6NO+ 1 108.0444 -0.28
  120.0556 C6H6N3+ 1 120.0556 -0.11
  156.0114 C6H6NO2S+ 1 156.0114 0.28
  188.0376 C7H10NO3S+ 1 188.0376 -0.11
  199.0175 C7H7N2O3S+ 1 199.0172 1.36
  231.0433 C8H11N2O4S+ 1 231.0434 -0.58
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0385 6148.7 5
  68.0494 2141.2 1
  80.0495 1680.2 1
  92.0494 174007.3 143
  108.0444 276015.2 227
  120.0556 2712.3 2
  156.0114 1213733.4 999
  188.0376 11305.7 9
  199.0175 2924.2 2
  231.0433 323527.4 266
//