MassBank Record: MSBNK-Eawag-EA065302
ACCESSION: MSBNK-Eawag-EA065302
RECORD_TITLE: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE: 15%; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$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$SPLASH: splash10-0a6r-0590000000-7fb7afbf47f5294dcf63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.062 C10H8+ 1 128.0621 -0.4
145.0652 C10H9O+ 1 145.0648 2.61
191.0164 C10H7O2S+ 1 191.0161 1.43
209.0267 C10H9O3S+ 1 209.0267 -0.01
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
128.062 89377.9 544
145.0652 2839.2 17
191.0164 6861.7 41
209.0267 163959.8 999
//