ACCESSION: MSBNK-BAFG-CSL2311093772
RECORD_TITLE: 4-Carboxy-9-acridanone; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 240.0655
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: splash10-01bc-0940000000-3791172b55fe28376c2c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  76.0344 1.8 16
  104.0262 2.4 21
  113.038 1.7 15
  115.0538 7.5 67
  116.0486 1.7 15
  139.0544 28.2 253
  140.0494 36.7 330
  166.0652 111.1 999
  194.0589 34.1 306
  222.0542 96.8 870
  240.0632 3.1 27
//
