ACCESSION: MSBNK-BAFG-CSL2311093013
RECORD_TITLE: Acridine-9-carboxylic acid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0uy0-1900000000-ce41ca5557f106b8ace5
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0272 1.6 51
  65.0415 0.8 25
  74.0195 1.1 35
  75.0262 4.4 140
  76.0339 1.2 38
  77.0414 8.6 274
  78.0484 0.7 22
  87.0246 0.7 22
  88.0312 1 31
  89.0405 4 127
  90.0472 1 31
  91.0556 0.8 25
  98.0159 0.9 28
  99.0254 1.9 60
  100.0314 0.8 25
  101.0399 4.4 140
  102.0472 3.1 98
  113.0393 3.9 124
  114.047 1.7 54
  115.0539 7.4 236
  116.0493 1.2 38
  117.0569 0.7 22
  125.0385 3.6 114
  126.0466 8 255
  127.0523 4.1 130
  128.0495 5 159
  137.0397 0.6 19
  138.045 1.6 51
  139.0546 31.3 999
  140.0502 20.7 660
  141.0633 0.8 25
  149.0407 1.4 44
  150.0462 14.8 472
  151.0548 24.5 781
  152.0619 17.2 548
  153.0576 2.1 67
  154.0656 0.5 15
  164.0493 1.7 54
  165.058 1.1 35
  166.0656 24.4 778
  167.0736 12.7 405
  175.0411 0.5 15
  176.048 1.1 35
  177.0585 8.2 261
  178.0652 10.1 322
  179.0726 1.9 60
//