ACCESSION: MSBNK-BAFG-CSL23111011922
RECORD_TITLE: 4-Carboxy-9-acridanone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-03xu-6900000000-2321e221850459c56a30
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.0041 0.2 133
  42.0008 0.1 66
  50.0049 0.1 66
  63.011 0.2 133
  65.0033 0.2 133
  65.9992 0.8 532
  73.0084 0.1 66
  87.0114 0.1 66
  88.0199 0.4 266
  89.0289 0.3 199
  90.0344 0.2 133
  114.0342 0.4 266
  138.0377 0.1 66
  140.0556 0.3 199
  144.0506 0.2 133
  164.0523 1.5 999
  165.0556 0.2 133
  168.0457 0.3 199
  192.0427 0.4 266
  192.0592 0.2 133
  193.0478 0.3 199
//