ACCESSION: MSBNK-BAFG-CSL2311093017
RECORD_TITLE: Acridine-9-carboxylic acid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0udr-2900000000-d47a72ca885633b3a629
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.0286 2.5 101
  65.0413 1.4 56
  74.0182 3.7 149
  75.0258 6.1 246
  76.0332 2.4 97
  77.0408 7.6 307
  78.0495 1 40
  86.0165 0.8 32
  87.025 2.2 88
  88.0328 1.4 56
  89.0401 6.4 258
  90.0493 0.7 28
  91.0564 0.8 32
  98.017 1.8 72
  99.0242 3 121
  100.032 1.1 44
  101.0395 3.9 157
  102.0339 0.7 28
  102.0467 2.7 109
  113.0393 6.6 266
  114.0457 2.1 84
  115.0543 5.3 214
  116.0495 0.9 36
  117.0587 0.6 24
  122.0148 0.5 20
  123.0218 0.5 20
  125.0385 4.9 198
  126.0463 6.9 279
  127.0492 3.1 125
  128.0503 2 80
  137.0401 1.4 56
  138.0471 1.5 60
  139.0542 24.7 999
  139.0774 0.8 32
  140.0495 17.3 699
  149.0389 2 80
  150.0466 16.9 683
  151.055 16.3 659
  152.0612 7.4 299
  153.0591 1.3 52
  164.0504 1.5 60
  165.058 0.6 24
  166.065 9.9 400
  167.0738 2.9 117
  175.0439 0.8 32
  176.0531 1.9 76
  177.056 6.2 250
  178.0657 4.4 177
//