ACCESSION: MSBNK-Eawag-EA065308
RECORD_TITLE: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE: 15%; 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 653

CH$NAME: 2-Naphthalenesulfonic acid
CH$NAME: 2-naphthalenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈O₃S
CH$EXACT_MASS: 208.0194
CH$SMILES: OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O
CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
CH$LINK: CAS 120-18-3
CH$LINK: KEGG C16202
CH$LINK: PUBCHEM CID:8420
CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8113
CH$LINK: COMPTOX DTXSID5044788

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0023
MS$FOCUSED_ION: PRECURSOR_M/Z 209.0267
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$SPLASH: splash10-0a6r-0690000000-a23d141693dcc7d5724c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.062 C10H8+ 1 128.0621 -0.4
  155.0599 C10H7N2+ 1 155.0604 -3.06
  191.0159 C10H7O2S+ 1 191.0161 -1.03
  195.9909 C10N2O3+ 1 195.9903 2.94
  209.0265 C10H9O3S+ 1 209.0267 -0.82
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  128.062 72504.8 593
  155.0599 4130.1 33
  191.0159 3277.8 26
  195.9909 2102.5 17
  209.0265 122000.8 999
//