MassBank Record: EQ325701



 4-Amino-6-chloro-1,3-benzenedisulfonamide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ325701
RECORD_TITLE: 4-Amino-6-chloro-1,3-benzenedisulfonamide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Vogler BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3257

CH$NAME: 4-Amino-6-chloro-1,3-benzenedisulfonamide CH$NAME: 4-amino-6-chlorobenzene-1,3-disulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H8ClN3O4S2 CH$EXACT_MASS: 284.96448 CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: KEGG C07460 CH$LINK: PUBCHEM CID:67136 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60483
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT 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 35000 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 1.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 285.9718 MS$FOCUSED_ION: PRECURSOR_M/Z 285.9718 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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-0090000000-5c7f276b59a9a1941ca9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 94.0287 C5H4NO+ 1 94.0287 -0.85 96.9838 C5H2Cl+ 1 96.984 -1.8 99.995 C4H3ClN+ 1 99.9949 1.57 113.9743 C4HClNO+ 1 113.9741 1.77 114.0103 C5H5ClN+ 1 114.0105 -1.61 115.9898 C4H3ClNO+ 1 115.9898 0.02 123.9945 C6H3ClN+ 1 123.9949 -2.93 125.0025 C6H4ClN+ 1 125.0027 -1.19 127.9896 C5H3ClNO+ 1 127.9898 -1.31 128.9977 C5H4ClNO+ 1 128.9976 0.75 129.0214 C5H6ClN2+ 2 129.0214 -0.1 130.0054 C5H5ClNO+ 1 130.0054 -0.14 131.9849 C4H3ClNO2+ 1 131.9847 1.5 139.9897 C6H3ClNO+ 1 139.9898 -0.34 141.951 C5HClNS+ 1 141.9513 -1.72 143.9849 C5H3ClNO2+ 1 143.9847 1.65 155.9843 C6H3ClNO2+ 1 155.9847 -2.45 157.0162 C6H6ClN2O+ 1 157.0163 -0.55 158.0002 C6H5ClNO2+ 1 158.0003 -0.84 169.9463 C6HClNOS+ 2 169.9462 0.71 173.9956 C6H5ClNO3+ 1 173.9952 1.8 187.9564 C6H3ClNO2S+ 1 187.9568 -1.88 204.9833 C6H6ClN2O2S+ 1 204.9833 -0.06 205.9904 C6H7ClN2O2S+ 1 205.9911 -3.34 220.9781 C6H6ClN2O3S+ 1 220.9782 -0.39 221.9616 C6H5ClNO4S+ 1 221.9622 -3.03 222.9936 C6H8ClN2O3S+ 1 222.9939 -1.11 237.9748 C5H7ClN4OS2+ 1 237.9744 1.5 268.9451 C6H6ClN2O4S2+ 1 268.9452 -0.53 269.9288 C6H5ClNO5S2+ 2 269.9292 -1.44 285.9721 C6H9ClN3O4S2+ 1 285.9718 1.25 288.9596 C5H8ClN3O5S2+ 1 288.9588 2.49 298.9554 C5H6ClN5O4S2+ 1 298.9544 3.4 300.971 C5H8ClN5O4S2+ 1 300.9701 2.97 304.9652 C4H8ClN5O5S2+ 1 304.965 0.66 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 94.0287 1292.6 1 96.9838 1025.4 1 99.995 1382.9 2 113.9743 1174.2 1 114.0103 2915.5 4 115.9898 5476.3 8 123.9945 2019.8 3 125.0025 6367.8 9 127.9896 1323.3 2 128.9977 1802.9 2 129.0214 1045.4 1 130.0054 1369.5 2 131.9849 2289.5 3 139.9897 945.9 1 141.951 6305.8 9 143.9849 4307 6 155.9843 1955.8 2 157.0162 6967.8 10 158.0002 5339.1 8 169.9463 1390.6 2 173.9956 1317.8 1 187.9564 7029.5 10 204.9833 387608.1 586 205.9904 2197.9 3 220.9781 271020.1 409 221.9616 6224.5 9 222.9936 6653.6 10 237.9748 10111.6 15 268.9451 660382.7 999 269.9288 210763 318 285.9721 236558.1 357 288.9596 7611.2 11 298.9554 4683.5 7 300.971 1899 2 304.9652 7052.4 10 //