MassBank Record: EA015604



 Asulam; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015604
RECORD_TITLE: Asulam; LC-ESI-ITFT; MS2; CE: 45%; 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: C8H10N2O4S1 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$LINK: CHEMSPIDER 17707
AC$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 45 % (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$SPLASH: splash10-0a4i-4900000000-c3f0cfd1265aea6eae51 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.05 68.0495 C4H6N+ 1 68.0495 0.21 78.0338 C5H4N+ 1 78.0338 -0.46 79.0179 C5H3O+ 1 79.0178 0.62 80.0496 C5H6N+ 1 80.0495 1.68 92.0495 C6H6N+ 1 92.0495 0.7 93.0577 C6H7N+ 1 93.0573 4.08 96.0446 C5H6NO+ 1 96.0444 1.77 108.0444 C6H6NO+ 1 108.0444 0.37 110.0601 C6H8NO+ 1 110.06 0.45 120.0558 C6H6N3+ 1 120.0556 1.72 156.0114 C6H6NO2S+ 1 156.0114 0.28 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 65.0386 98810.4 131 68.0495 43308.1 57 78.0338 6612.9 8 79.0179 6497.5 8 80.0496 5368.8 7 92.0495 512753.3 680 93.0577 4655.5 6 96.0446 10884.8 14 108.0444 752485.5 999 110.0601 15953.6 21 120.0558 9750.8 12 156.0114 702806.9 933 //