ACCESSION: MSBNK-Eawag-EA012611
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000i-2900000000-ddfe655cf9c067bafe46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.2
  77.0385 C6H5+ 1 77.0386 -0.47
  79.0542 C6H7+ 1 79.0542 -0.46
  92.0256 C6H4O+ 1 92.0257 -0.18
  92.0495 C6H6N+ 1 92.0495 -0.06
  95.0493 C6H7O+ 1 95.0491 1.25
  105.0333 C7H5O+ 1 105.0335 -1.53
  105.0446 C6H5N2+ 1 105.0447 -1.09
  120.0204 C7H4O2+ 1 120.0206 -1.26
  120.0443 C7H6NO+ 1 120.0444 -0.75
  121.0288 C7H5O2+ 1 121.0284 3.5
  130.0399 C7H4N3+ 1 130.04 -0.95
  135.0439 C8H7O2+ 1 135.0441 -1.15
  165.9952 C7H4NO2S+ 1 165.9957 -3.23
  184.006 C7H6NO3S+ 1 184.0063 -1.8
  199.0052 C8H7O4S+ 1 199.006 -3.6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0385 7337.8 60
  77.0385 29169.4 239
  79.0542 10421.8 85
  92.0256 5813.3 47
  92.0495 4449.2 36
  95.0493 2549.1 20
  105.0333 5074.8 41
  105.0446 17181.2 141
  120.0204 4803.3 39
  120.0443 13470.5 110
  121.0288 2271.1 18
  130.0399 29841.3 245
  135.0439 121573.6 999
  165.9952 5105.4 41
  184.006 12960.1 106
  199.0052 9590 78
//