ACCESSION: MSBNK-BAFG-CSL2311093003
RECORD_TITLE: Acridine-9-carboxylic acid; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00ds-9300000000-4c8e3b9e66ddc538ffcb
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0447 0.4 37
  73.0118 1.5 138
  74.0183 10.8 999
  75.0251 5.2 481
  76.0343 1.3 120
  77.0411 1.3 120
  85.0093 1.7 157
  86.0176 2.9 268
  87.0263 1.6 148
  88.0342 0.5 46
  89.0399 2 185
  97.0086 0.7 64
  98.0161 6.5 601
  99.0227 1.8 166
  100.0307 0.8 74
  101.0394 0.4 37
  109.0082 0.5 46
  110.0152 1.5 138
  111.0243 0.6 55
  113.0393 1.6 148
  122.0146 1.1 101
  123.025 0.4 37
  125.0387 0.5 46
  126.0521 0.5 46
  137.0379 0.5 46
  139.0567 0.9 83
  140.0489 0.5 46
  149.0399 0.8 74
  150.0472 2 185
  164.0517 0.5 46
  175.0468 0.5 46
//