ACCESSION: MSBNK-BAFG-CSL2311093006
RECORD_TITLE: Acridine-9-carboxylic acid; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0gdi-0900000000-2752277072c0267446e9
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  74.0214 0.8 17
  75.0258 3.2 69
  77.041 7 153
  78.0491 0.6 13
  89.0394 1.9 41
  90.048 0.6 13
  91.0552 1.1 24
  99.0244 0.8 17
  101.038 3.9 85
  102.0464 1.2 26
  113.039 1.7 37
  114.0462 1.3 28
  115.0543 7 153
  116.0514 0.5 10
  117.0566 0.7 15
  125.039 2.4 52
  126.0458 5.2 113
  127.0528 4.9 107
  128.0488 5 109
  139.0541 24.4 533
  140.0511 15.8 345
  141.057 0.5 10
  141.0675 0.6 13
  149.0365 0.9 19
  150.0458 11.5 251
  151.0542 24.7 539
  152.0615 26 568
  153.0584 3.8 83
  154.0647 0.5 10
  164.0495 1 21
  165.0558 0.7 15
  166.0654 34.4 751
  167.0732 45.7 999
  168.081 0.6 13
  176.05 1.8 39
  177.0574 10.5 229
  178.0647 24.8 542
  179.0724 7.7 168
  180.0815 1.5 32
  195.0692 1.5 32
  196.0727 0.8 17
//