ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 8101
CH$LINK: COMPTOX DTXSID6059497

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//