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MassBank Record: MSBNK-Eawag-EA065461

2,7-Naphthalenedisulfonic acid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA065461
RECORD_TITLE: 2,7-Naphthalenedisulfonic 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 654

CH$NAME: 2,7-Naphthalenedisulfonic acid
CH$NAME: naphthalene-2,7-disulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H8O6S2
CH$EXACT_MASS: 287.9762
CH$SMILES: O=S(O)(C1=CC(C=C(C=C2)S(=O)(O)=O)=C2C=C1)=O
CH$IUPAC: InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)
CH$LINK: CAS 92-41-1
CH$LINK: PUBCHEM CID:66707
CH$LINK: INCHIKEY VILFVXYKHXVYAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60073
CH$LINK: COMPTOX DTXSID3059054

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 142.9815
MS$FOCUSED_ION: PRECURSOR_M/Z 286.969
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$SPLASH: splash10-0a4i-0090000000-6cbccf86b065e2f2104d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  207.0118 C10H7O3S- 1 207.0121 -1.68
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  207.0118 3760.8 999
//

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