ACCESSION: MSBNK-Eawag-EA065307
RECORD_TITLE: 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-35c146f534808a67af30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  102.0461 C8H6+ 1 102.0464 -2.56
  103.0542 C8H7+ 1 103.0542 0.03
  115.0545 C9H7+ 1 115.0542 2.55
  116.0624 C9H8+ 1 116.0621 3.26
  126.0466 C10H6+ 1 126.0464 1.34
  127.0542 C10H7+ 1 127.0542 -0.05
  128.062 C10H8+ 1 128.0621 -0.72
  145.0648 C10H9O+ 1 145.0648 0.27
  155.0603 C10H7N2+ 1 155.0604 -0.42
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  102.0461 2600.9 4
  103.0542 23394.7 36
  115.0545 6431.8 10
  116.0624 2925.3 4
  126.0466 10762.2 16
  127.0542 63402 98
  128.062 640642.9 999
  145.0648 21737.4 33
  155.0603 162168.7 252
//