ACCESSION: MSBNK-Athens_Univ-AU239003
RECORD_TITLE: 5-Aminonaphthalene-2-sulfonic acid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2390

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$EXACT_MASS: 223.0303141
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.241 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 224.0367
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0376
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0900000000-89fb755055c7ef603561
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.86
  142.063 C7H10O3+ 2 142.0624 3.82
  143.0718 C10H9N+ 1 143.073 -8.02
  144.0755 C9[13]CH9N+ 1 144.0769 -9.54
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  115.0537 408 95
  142.063 316 73
  143.0718 4272 999
  144.0755 660 154
//