ACCESSION: MSBNK-Eawag-EA012612
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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$SPLASH: splash10-0043-6900000000-9961e83e6cf88cb17600
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.07
  77.0385 C6H5+ 1 77.0386 -0.47
  79.0541 C6H7+ 1 79.0542 -1.22
  92.0255 C6H4O+ 1 92.0257 -1.26
  92.0494 C6H6N+ 1 92.0495 -1.15
  95.0491 C6H7O+ 1 95.0491 -0.22
  105.0336 C7H5O+ 1 105.0335 1.13
  105.0446 C6H5N2+ 1 105.0447 -1.57
  120.0204 C7H4O2+ 1 120.0206 -1.76
  120.0442 C7H6NO+ 1 120.0444 -1.67
  130.0399 C7H4N3+ 1 130.04 -0.87
  135.0439 C8H7O2+ 1 135.0441 -1.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0385 8288.1 231
  77.0385 30788.7 859
  79.0541 4451.1 124
  92.0255 16519.5 461
  92.0494 4742.9 132
  95.0491 3802.5 106
  105.0336 2670.5 74
  105.0446 15174.6 423
  120.0204 5074.1 141
  120.0442 7827.3 218
  130.0399 35795.4 999
  135.0439 29884.4 834
//