ACCESSION: MSBNK-Eawag-EA065205
RECORD_TITLE: Sulfanilic acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-9200000000-167e2d950992d8274e9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.36
  68.0495 C4H6N+ 1 68.0495 0.8
  78.0336 C5H4N+ 1 78.0338 -3.53
  79.0177 C5H3O+ 1 79.0178 -2.17
  80.0496 C5H6N+ 1 80.0495 1.8
  92.0495 C6H6N+ 1 92.0495 0.48
  93.0573 C6H7N+ 1 93.0573 0.1
  94.065 C6H8N+ 1 94.0651 -1.23
  96.0445 C5H6NO+ 1 96.0444 1.56
  108.0444 C6H6NO+ 1 108.0444 0
  109.0283 C6H5O2+ 1 109.0284 -1.25
  109.0519 C6H7NO+ 1 109.0522 -2.98
  110.0601 C6H8NO+ 1 110.06 0.36
  120.0555 C6H6N3+ 1 120.0556 -1.28
  125.0472 C6H7NO2+ 1 125.0471 0.24
  156.0115 C6H6NO2S+ 1 156.0114 0.6
  174.022 C6H8NO3S+ 1 174.0219 0.11
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0386 47846.4 27
  68.0495 25641.5 14
  78.0336 3156.1 1
  79.0177 3434.2 1
  80.0496 3324.9 1
  92.0495 214887.5 124
  93.0573 1725053.7 999
  94.065 7225.6 4
  96.0445 7322.6 4
  108.0444 233402.5 135
  109.0283 6180.8 3
  109.0519 3507.5 2
  110.0601 43212.7 25
  120.0555 3779.2 2
  125.0472 31326.3 18
  156.0115 41119.4 23
  174.022 266077.2 154
//