MassBank Record: MSBNK-Eawag-EA012604
ACCESSION: MSBNK-Eawag-EA012604
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$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$SPLASH: splash10-000j-0900000000-85ea958f386c63fdc008
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.2
77.0386 C6H5+ 1 77.0386 0.3
79.0542 C6H7+ 1 79.0542 -0.97
92.0256 C6H4O+ 1 92.0257 -0.5
105.0447 C6H5N2+ 1 105.0447 -0.71
120.0443 C7H6NO+ 1 120.0444 -0.75
121.0284 C7H5O2+ 1 121.0284 -0.21
130.0398 C7H4N3+ 1 130.04 -1.41
135.044 C8H7O2+ 1 135.0441 -0.71
165.9958 C7H4NO2S+ 1 165.9957 0.27
184.006 C7H6NO3S+ 1 184.0063 -1.42
199.0058 C8H7O4S+ 1 199.006 -0.78
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
53.0385 4746 12
77.0386 20571.3 53
79.0542 10193.6 26
92.0256 2460.3 6
105.0447 9586.7 25
120.0443 13402.2 35
121.0284 2769.5 7
130.0398 42487.4 111
135.044 382126.7 999
165.9958 29496.8 77
184.006 79735.9 208
199.0058 252158.6 659
//