ACCESSION: MSBNK-BAFG-CSL23111011923
RECORD_TITLE: 4-Carboxy-9-acridanone; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 4-Carboxy-9-acridanone
CH$COMPOUND_CLASS: Pharmaceutical; Antimicrobial
CH$FORMULA: C₁₄H₉NO₃
CH$EXACT_MASS: 239.0582
CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O
CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18)
CH$LINK: CAS 24782-64-7
CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.816 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 238.051
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-0900000000-48f588a94056591d5847
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.9994 0.6 124
  89.0253 0.3 62
  90.0345 0.3 62
  116.0527 0.2 41
  140.05 0.7 145
  144.0481 0.8 166
  164.0513 2.3 478
  165.0574 1.2 249
  166.0668 0.4 83
  168.0492 0.8 166
  192.0455 2.6 541
  193.0543 1.4 291
  194.0633 4.8 999
//