ACCESSION: MSBNK-BAFG-CSL2311093004
RECORD_TITLE: Acridine-9-carboxylic acid; 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$NAME: Acridine-9-carboxylic acid
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C₁₄H₉NO₂
CH$EXACT_MASS: 223.0633
CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13
CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)
CH$LINK: CAS 5336-90-3
CH$LINK: INCHIKEY IYRYQBAAHMBIFT-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 4.656 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 224.0706
MS$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$SPLASH: splash10-00g1-9500000000-7974b2e36b6125572725
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  65.0431 0.6 70
  73.0105 1.3 152
  74.0173 8.5 999
  75.0247 4.3 505
  76.0327 1.6 188
  77.0399 1.9 223
  85.0075 1 117
  86.0162 3.2 376
  87.0242 2.7 317
  89.0397 2.4 282
  97.0078 0.5 58
  98.0153 4.6 540
  99.0229 2.4 282
  100.0302 0.5 58
  101.0406 0.4 47
  102.0457 0.7 82
  109.0059 0.7 82
  110.0152 0.8 94
  111.0209 0.5 58
  113.0371 3.1 364
  114.0337 0.8 94
  115.0532 0.6 70
  122.0158 0.7 82
  123.009 0.5 58
  123.0225 0.5 58
  125.0383 0.8 94
  126.0451 1.3 152
  137.0382 0.5 58
  138.0457 0.6 70
  139.0524 1.6 188
  140.0479 0.7 82
  149.0386 0.7 82
  150.045 3.3 387
  151.0532 1.1 129
  177.0549 0.6 70
//