ACCESSION: MSBNK-BAFG-CSL2311106877
RECORD_TITLE: Acridone; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
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$NAME: Acridone
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical; Transformation_product
CH$FORMULA: C₁₃H₉NO
CH$EXACT_MASS: 195.0684
CH$SMILES: O=C1c2ccccc2Nc3ccccc13
CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)
CH$LINK: CAS 578-95-0
CH$LINK: INCHIKEY FZEYVTFCMJSGMP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757
MS$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$SPLASH: splash10-0079-9000000000-2931490fdd337d9ee6a1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  52.0238 1.3 74
  60.0047 4 229
  65.0429 0.5 28
  73.0112 5.5 315
  74.0189 17.4 999
  74.043 0.6 34
  75.0141 0.8 45
  75.026 1.4 80
  76.0228 0.6 34
  77.043 0.4 22
  84.0016 2.3 132
  85.0097 9.1 522
  86.0174 12.1 694
  87.0112 0.4 22
  87.0267 3.8 218
  87.0471 0.4 22
  88.0221 0.5 28
  89.0406 1.3 74
  97.0097 2 114
  98.0164 4.3 246
  99.0117 0.9 51
  107.9994 0.4 22
  109.009 1.7 97
  110.0156 1.7 97
  111.0149 0.6 34
  113.039 0.6 34
//