ACCESSION: MSBNK-Eawag-EA012605
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 60%; 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 126
CH$NAME: 2-Aminosulfonyl-benzoic acid methyl ester
CH$NAME: Methyl 2-(aminosulfonyl)benzoate
CH$NAME: 2-sulfamoylbenzoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H9NO4S
CH$EXACT_MASS: 215.0252
CH$SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O
CH$IUPAC: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
CH$LINK: CAS
57683-71-3
CH$LINK: PUBCHEM
CID:42546
CH$LINK: INCHIKEY
VSOOBQALJVLTBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
38804
CH$LINK: COMPTOX
DTXSID9074062
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 199.0063
MS$FOCUSED_ION: PRECURSOR_M/Z 216.0325
MS$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$SPLASH: splash10-000i-2900000000-9d1788503352f3b4669f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
77.0386 C6H5+ 1 77.0386 -0.35
78.0338 C5H4N+ 1 78.0338 -0.71
79.0542 C6H7+ 1 79.0542 -0.21
92.0255 C6H4O+ 1 92.0257 -1.37
92.0494 C6H6N+ 1 92.0495 -0.28
95.0488 C6H7O+ 1 95.0491 -3.27
105.0333 C7H5O+ 1 105.0335 -1.34
105.0446 C6H5N2+ 1 105.0447 -1.38
120.0203 C7H4O2+ 1 120.0206 -2.17
120.0443 C7H6NO+ 1 120.0444 -0.34
121.0283 C7H5O2+ 1 121.0284 -1.12
130.0399 C7H4N3+ 1 130.04 -0.95
135.044 C8H7O2+ 1 135.0441 -0.34
165.9957 C7H4NO2S+ 1 165.9957 -0.46
184.0063 C7H6NO3S+ 1 184.0063 -0.11
199.0049 C6H5N3O3S+ 1 199.0046 1.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
53.0386 14755.6 51
77.0386 53146.8 185
78.0338 3105.8 10
79.0542 20996.9 73
92.0255 15338.2 53
92.0494 10856.6 37
95.0488 5877.7 20
105.0333 8836.9 30
105.0446 26837 93
120.0203 9339.5 32
120.0443 36166.2 126
121.0283 5051 17
130.0399 83194.6 290
135.044 285797.7 999
165.9957 10406 36
184.0063 29688 103
199.0049 24914.2 87
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