ACCESSION: MSBNK-BAFG-CSL2311093011
RECORD_TITLE: Acridine-9-carboxylic acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ugc-4900000000-3bd875ab068b49811ad2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  51.028 4 273
  65.0428 1.3 88
  74.0184 5.9 403
  75.0256 6.3 431
  76.0336 3.3 225
  77.0417 6.5 444
  78.0484 0.8 54
  86.017 1.6 109
  87.0244 2.2 150
  88.0323 1 68
  89.0397 5.9 403
  90.049 0.6 41
  91.0582 0.6 41
  98.0161 3.9 266
  99.0226 3.3 225
  100.0307 0.9 61
  101.0381 2.6 177
  102.0343 0.4 27
  102.0477 2.2 150
  110.0144 0.7 47
  111.0232 0.5 34
  113.0387 6.2 424
  114.0336 0.6 41
  114.0449 1 68
  115.0537 3.6 246
  123.0233 0.6 41
  125.0375 3 205
  126.0454 5 342
  127.04 0.5 34
  127.054 0.9 61
  128.0513 1.2 82
  137.0367 0.8 54
  138.0501 1.3 88
  139.0539 14.6 999
  140.0498 10.3 704
  149.0369 1.3 88
  150.046 12.7 868
  151.0542 7.8 533
  152.0593 2.8 191
  153.059 0.5 34
  164.0495 1.4 95
  165.0551 0.9 61
  166.0645 3.3 225
  175.043 0.4 27
  176.0491 0.9 61
  177.0558 2.3 157
  178.0637 0.9 61
//