ACCESSION: MSBNK-Eawag-EA012613
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-003u-9700000000-619c2c5ee708b82b1e45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.82
  65.0386 C5H5+ 1 65.0386 -0.1
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0339 C5H4N+ 1 78.0338 0.57
  79.0542 C6H7+ 1 79.0542 0.3
  92.0256 C6H4O+ 1 92.0257 -0.83
  92.0494 C6H6N+ 1 92.0495 -0.82
  95.049 C6H7O+ 1 95.0491 -1.49
  102.0338 C7H4N+ 1 102.0338 -0.25
  105.0333 C7H5O+ 1 105.0335 -2.11
  105.0447 C6H5N2+ 1 105.0447 -0.61
  120.0204 C7H4O2+ 1 120.0206 -1.17
  120.0441 C7H6NO+ 1 120.0444 -2.33
  130.0399 C7H4N3+ 1 130.04 -0.8
  135.0441 C8H7O2+ 1 135.0441 0.1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0385 8109.3 229
  65.0386 2932.3 82
  77.0386 30913.3 873
  78.0339 3313.4 93
  79.0542 2330.6 65
  92.0256 24061.8 680
  92.0494 4327.2 122
  95.049 4324.2 122
  102.0338 3923 110
  105.0333 2395.9 67
  105.0447 15394.3 435
  120.0204 2194.4 62
  120.0441 3338.5 94
  130.0399 35336.4 999
  135.0441 7176.4 202
//