ACCESSION: MSBNK-Eawag-EA065204
RECORD_TITLE: Sulfanilic acid; LC-ESI-ITFT; MS2; CE: 45%; 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 652

CH$NAME: Sulfanilic acid
CH$NAME: 4-aminobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₇NO₃S
CH$EXACT_MASS: 173.0147
CH$SMILES: S(c1ccc(N)cc1)(O)(=O)=O
CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
CH$LINK: CAS 121-57-3
CH$LINK: CHEBI 27500
CH$LINK: KEGG C06335
CH$LINK: PUBCHEM CID:8479
CH$LINK: INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8166
CH$LINK: COMPTOX DTXSID6024464

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 0.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 174.0217
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219
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$SPLASH: splash10-0006-9500000000-a68182f6d99ec68cafba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.98
  68.0495 C4H6N+ 1 68.0495 0.06
  78.0339 C5H4N+ 1 78.0338 1.08
  80.0496 C5H6N+ 1 80.0495 2.05
  92.0495 C6H6N+ 1 92.0495 0.37
  93.0573 C6H7N+ 1 93.0573 0.21
  94.0652 C6H8N+ 1 94.0651 0.58
  96.0447 C5H6NO+ 1 96.0444 3.02
  108.0444 C6H6NO+ 1 108.0444 0
  110.0601 C6H8NO+ 1 110.06 0.54
  125.0469 C6H7NO2+ 1 125.0471 -1.6
  156.0114 C6H6NO2S+ 1 156.0114 0.03
  174.0219 C6H8NO3S+ 1 174.0219 -0.12
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0386 14954.3 9
  68.0495 32834 20
  78.0339 4100.6 2
  80.0496 2912 1
  92.0495 129832.2 79
  93.0573 1632814.9 999
  94.0652 6543.3 4
  96.0447 9558.3 5
  108.0444 284716.1 174
  110.0601 17982.9 11
  125.0469 4422.7 2
  156.0114 227203.3 139
  174.0219 631639.9 386
//