ACCESSION: MSBNK-ACES_SU-AS000016
RECORD_TITLE: 1-Naphthalenesulfonic acid; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: 1-Naphthalenesulfonic acid
CH$NAME: Naphthalene-1-sulfonic acid
CH$COMPOUND_CLASS: Polycyclic Aromatic Hydrocarbons; Naphthalenes; Naphthalenesulfonates; Organosulfonic acids; Arenesulfonic acids
CH$FORMULA: C₁₀H₈O₃S
CH$EXACT_MASS: 208.0194
CH$SMILES: O=S(=O)(O)C1=CC=CC=2C=CC=CC21
CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.743200
AC$CHROMATOGRAPHY: UOA_RTI 197.6800
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 207.01286
MS$FOCUSED_ION: PRECURSOR_M/Z 207.0122
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a4i-5290000000-65972b39613aa760f37b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.95743 2915180 442
  80.96536 1399210 212
  81.95334 49295 7
  115.05556 90671 14
  143.05074 1662488 252
  144.05396 189046 29
  205.12666 65726 10
  205.15979 77644 12
  207.01286 6583849 999
  208.01566 771200 117
  209.0083 145298 22
  209.01762 48188 7
//