ACCESSION: MSBNK-BAFG-CSL2311093002
RECORD_TITLE: Acridine-9-carboxylic acid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0umr-9800000000-2cc216550d195eed1e37
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.0281 5.2 633
  65.0421 1 121
  73.0094 0.9 109
  74.018 8.1 986
  75.0135 0.4 48
  75.0249 4.8 584
  76.0327 2.2 268
  77.0405 3.8 462
  78.0518 0.5 60
  85.009 0.6 73
  85.022 0.5 60
  86.0174 1.6 194
  87.0244 3.5 426
  88.0308 0.9 109
  89.0401 4.4 536
  90.0507 0.6 73
  98.015 5.4 657
  99.023 3.2 389
  100.0186 0.4 48
  100.0304 0.8 97
  101.0398 1.1 134
  102.0475 1.5 182
  109.0093 0.6 73
  110.0148 0.8 97
  111.0211 0.9 109
  113.0388 5.3 645
  114.0333 0.6 73
  115.054 1.7 207
  122.0152 0.5 60
  123.0235 0.6 73
  125.0388 1.7 207
  126.0456 2.1 255
  127.0424 0.7 85
  137.0398 1.2 146
  138.0484 1.1 134
  139.0543 6.3 767
  140.0486 3.7 450
  149.0379 1.4 170
  150.0459 8.2 999
  151.0568 2.1 255
  152.0558 1.2 146
  175.0404 0.5 60
  176.0506 0.8 97
  177.0592 1 121
//