ACCESSION: MSBNK-BAFG-CSL2311093778
RECORD_TITLE: 4-Carboxy-9-acridanone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-9100000000-032d5b2591792b6914ed
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  60.0041 1.2 159
  62.0577 0.5 66
  63.0525 0.8 106
  65.0421 0.4 53
  73.01 0.6 79
  74.0175 5.4 719
  75.0245 1.1 146
  76.0316 0.4 53
  84.002 0.6 79
  85.0091 3.4 452
  86.0159 7.5 999
  87.0117 0.6 79
  87.0245 3.5 466
  87.0383 0.9 119
  88.0201 1.9 253
  89.0397 1.8 239
  98.0159 1.8 239
  99.022 0.8 106
  109.0131 0.6 79
  110.0122 1 133
  111.0218 0.6 79
  113.038 1.7 226
  122.0132 0.8 106
  137.0384 0.7 93
//
