MassBank Record: 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) \n

ACCESSION: EA065461
RECORD_TITLE: 2,7-Naphthalenedisulfonic acid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$LINK: CHEMSPIDER 60073
AC$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 //