ACCESSION: MSBNK-Eawag-EA012607
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-003u-9800000000-5bf87a3588425c180579
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.07
  65.0386 C5H5+ 1 65.0386 0.05
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0339 C5H4N+ 1 78.0338 0.7
  79.0541 C6H7+ 1 79.0542 -1.6
  92.0256 C6H4O+ 1 92.0257 -1.15
  92.0493 C6H6N+ 1 92.0495 -1.69
  95.049 C6H7O+ 1 95.0491 -1.49
  102.0336 C7H4N+ 1 102.0338 -2.41
  105.0333 C7H5O+ 1 105.0335 -2.2
  105.0446 C6H5N2+ 1 105.0447 -1.47
  120.0203 C7H4O2+ 1 120.0206 -2.17
  120.0442 C7H6NO+ 1 120.0444 -1.42
  130.0398 C7H4N3+ 1 130.04 -1.26
  135.0438 C8H7O2+ 1 135.0441 -1.89
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0385 16331.2 206
  65.0386 6150.8 77
  77.0385 63471.2 802
  78.0339 5727.8 72
  79.0541 4845.4 61
  92.0256 56417.9 713
  92.0493 9034.2 114
  95.049 7706.6 97
  102.0336 11039.1 139
  105.0333 3694.8 46
  105.0446 33456 422
  120.0203 7280.1 92
  120.0442 6556.6 82
  130.0398 79031 999
  135.0438 13007.4 164
//