ACCESSION: MSBNK-Eawag-EA012606
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0043-6900000000-4e6079895cb7a49c789b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.01
  65.0385 C5H5+ 1 65.0386 -1.33
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0337 C5H4N+ 1 78.0338 -1.74
  79.0542 C6H7+ 1 79.0542 -0.97
  92.0256 C6H4O+ 1 92.0257 -0.72
  92.0494 C6H6N+ 1 92.0495 -0.93
  95.049 C6H7O+ 1 95.0491 -1.8
  105.0332 C7H5O+ 1 105.0335 -2.77
  105.0446 C6H5N2+ 1 105.0447 -0.81
  120.0206 C7H4O2+ 1 120.0206 0.41
  120.0444 C7H6NO+ 1 120.0444 -0.25
  130.0399 C7H4N3+ 1 130.04 -0.87
  135.044 C8H7O2+ 1 135.0441 -0.71
  199.0044 C6H5N3O3S+ 1 199.0046 -1.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0385 18631.1 194
  65.0385 4746.8 49
  77.0385 62003.8 647
  78.0337 5673.2 59
  79.0542 10082.4 105
  92.0256 39077.1 407
  92.0494 14287.7 149
  95.049 8162.6 85
  105.0332 7961.4 83
  105.0446 37512.1 391
  120.0206 10542.3 110
  120.0444 18694.7 195
  130.0399 95708.5 999
  135.044 68825 718
  199.0044 4519.9 47
//