ACCESSION: MSBNK-BAFG-CSL2311093010
RECORD_TITLE: Acridine-9-carboxylic acid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-0900000000-6476bfca842331c72320
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  77.0419 5.1 49
  101.0395 2.6 25
  115.054 4.8 46
  117.0617 1 9
  125.0376 1.4 13
  126.0473 2 19
  127.055 6.3 61
  128.0513 7.5 73
  139.0552 13.7 133
  140.0496 6.4 62
  140.0618 4.1 40
  141.0701 1.2 11
  150.0474 5.2 50
  151.0549 23.6 230
  152.0626 37.3 364
  153.057 6.5 63
  154.0667 1.1 10
  166.0658 34.4 335
  167.0742 102.3 999
  168.0815 1.8 17
  177.0586 10.9 106
  178.0657 27 263
  179.073 22.9 223
  180.0822 9.6 93
  195.0689 6.2 60
  196.0768 9.1 88
//