ACCESSION: MSBNK-BAFG-CSL2311093780
RECORD_TITLE: 4-Carboxy-9-acridanone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-000i-9200000000-658b77b3e77cc9a6c7bc
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0284 0.6 99
  62.0554 0.5 83
  65.0426 0.8 133
  73.0102 0.6 99
  74.0183 4.4 732
  75.024 1.5 249
  76.0349 1.1 183
  85.0091 2 333
  86.016 5.6 932
  87.0238 6 999
  88.0202 1.3 216
  88.0288 1 166
  89.0404 3.4 566
  89.0551 0.4 66
  98.0156 1.9 316
  99.0102 0.5 83
  99.022 0.5 83
  110.015 1.7 283
  111.0176 0.4 66
  113.0373 2.3 382
  113.0496 0.6 99
  114.0322 0.8 133
  115.0539 0.6 99
  137.0368 1.5 249
  138.04 0.6 99
  139.0524 0.7 116
//
