MassBank Record: SM834151



 5-Aminonaphthalene-2-sulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM834151
RECORD_TITLE: 5-Aminonaphthalene-2-sulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8341

CH$NAME: 5-Aminonaphthalene-2-sulfonic acid CH$NAME: 5-Amino-2-naphthalenesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9NO3S CH$EXACT_MASS: 223.03031 CH$SMILES: NC1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O CH$IUPAC: InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14) CH$LINK: CAS 119-79-9 CH$LINK: PUBCHEM CID:8408 CH$LINK: INCHIKEY UWPJYQYRSWYIGZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8101
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.803 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 222.023 MS$FOCUSED_ION: PRECURSOR_M/Z 222.023 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0190000000-516644fdcace34d81659 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.0491 C5H5N3- 1 107.0489 1.67 131.0502 C9H7O- 1 131.0502 -0.2 157.0533 C10H7NO- 1 157.0533 -0.14 158.0611 C10H8NO- 1 158.0611 -0.18 222.023 C10H8NO3S- 1 222.023 -0.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 107.0491 11496.1 1 131.0502 12601.5 1 157.0533 11285.7 1 158.0611 2146837 202 222.023 10585360 999 //