ACCESSION: MSBNK-Eawag-EA065211
RECORD_TITLE: Sulfanilic acid; 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 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 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 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$SPLASH: splash10-0006-9200000000-fb271258d291a9831058
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.05
  68.0495 C4H6N+ 1 68.0495 0.21
  79.0178 C5H3O+ 1 79.0178 -0.39
  92.0495 C6H6N+ 1 92.0495 0.48
  93.0573 C6H7N+ 1 93.0573 0.53
  94.0652 C6H8N+ 1 94.0651 1.22
  96.0443 C5H6NO+ 1 96.0444 -0.84
  108.0444 C6H6NO+ 1 108.0444 0.37
  109.0284 C6H5O2+ 1 109.0284 -0.51
  109.0521 C6H7NO+ 1 109.0522 -0.78
  110.0601 C6H8NO+ 1 110.06 0.54
  120.0555 C6H6N3+ 1 120.0556 -1.2
  125.0472 C6H7NO2+ 1 125.0471 0.4
  156.0115 C6H6NO2S+ 1 156.0114 0.8
  174.022 C6H8NO3S+ 1 174.0219 0.28
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0386 23273.7 20
  68.0495 16024 14
  79.0178 1929.5 1
  92.0495 125536.4 110
  93.0573 1136386.3 999
  94.0652 3726.9 3
  96.0443 4037.5 3
  108.0444 139556.7 122
  109.0284 4916.2 4
  109.0521 3132.4 2
  110.0601 22371.3 19
  120.0555 2259 1
  125.0472 20681.6 18
  156.0115 27473.9 24
  174.022 178412.2 156
//