ACCESSION: MSBNK-BAFG-CSL2311106866
RECORD_TITLE: Acridone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-000i-9400000000-75a64e798282f15d30cf
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  52.0232 1 55
  60.004 1.9 104
  63.0567 0.8 44
  64.0339 1.6 88
  65.0427 4.6 253
  73.0105 2 110
  74.0187 16.1 888
  75.013 0.8 44
  75.0258 8.2 452
  76.0221 0.9 49
  76.0339 1.1 60
  77.0411 2.1 115
  84.0012 0.9 49
  85.0107 5.3 292
  86.0173 13 717
  87.0251 17 938
  88.02 2.6 143
  88.0313 3.1 171
  89.0406 18.1 999
  90.0357 0.9 49
  90.0464 0.4 22
  97.01 0.9 49
  98.0158 6.4 353
  99.0112 0.7 38
  99.0227 1.9 104
  100.0191 0.6 33
  100.0284 0.6 33
  102.0485 0.7 38
  109.0084 1 55
  110.0155 1.9 104
  111.0228 1.1 60
  112.0284 0.8 44
  113.0396 16.3 899
  114.0343 2.5 137
  115.0541 4 220
  116.049 0.5 27
  122.0155 0.6 33
  123.0205 0.6 33
  126.0465 1.1 60
  137.0394 3.7 204
  138.0464 2.6 143
  139.0548 11.9 656
  140.0497 6 331
  164.0492 2.5 137
  165.0576 0.6 33
  166.0648 0.4 22
//