ACCESSION: MSBNK-Eawag-EA015606
RECORD_TITLE: Asulam; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-052f-9500000000-15b968f4140fc56dce53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.56
  68.0495 C4H6N+ 1 68.0495 -0.23
  79.0182 C5H3O+ 1 79.0178 3.91
  80.0495 C5H6N+ 1 80.0495 0.55
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0571 C6H7N+ 1 93.0573 -2.26
  96.0443 C5H6NO+ 1 96.0444 -1.25
  108.0443 C6H6NO+ 1 108.0444 -0.37
  110.06 C6H8NO+ 1 110.06 -0.82
  120.0556 C6H6N3+ 1 120.0556 0.05
  156.0108 C6H6NO2S+ 1 156.0114 -3.5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0385 280691.6 420
  68.0495 31903.3 47
  79.0182 3435.1 5
  80.0495 28949.8 43
  92.0495 666151.1 999
  93.0571 7058 10
  96.0443 5597.4 8
  108.0443 477624.2 716
  110.06 73376.1 110
  120.0556 5032.4 7
  156.0108 17169.7 25
//