ACCESSION: MSBNK-Athens_Univ-AU231060
RECORD_TITLE: Acridone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2310

CH$NAME: Acridone
CH$NAME: 9(10H)-Acridinone
CH$NAME: 10H-acridin-9-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉NO
CH$EXACT_MASS: 195.0684139
CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12
CH$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$LINK: CAS 643-62-9
CH$LINK: CHEBI 50756
CH$LINK: KEGG C20142
CH$LINK: PUBCHEM CID:2015
CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10188539
CH$LINK: COMPTOX DTXSID8060371

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.956 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 194.0615
MS$FOCUSED_ION: PRECURSOR_M/Z 194.0611
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0006-0900000000-e44903d2411c213fd37c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0487 C10H6N- 1 140.0506 -13.33
  144.0456 C9H6NO- 1 144.0455 1.01
  164.0505 C12H6N- 1 164.0506 -0.24
  165.0571 C12H7N- 1 165.0584 -7.96
  166.0659 C12H8N- 1 166.0662 -2.13
  168.0446 C11H6NO- 1 168.0455 -5.5
  192.0467 C13H6NO- 1 192.0455 6.39
  193.0507 C13H7NO- 1 193.0533 -13.28
  194.0611 C13H8NO- 1 194.0611 -0.38
  195.0642 C12[13]CH8NO- 1 195.0639 1.33
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  140.0487 848 34
  144.0456 632 25
  164.0505 1368 55
  165.0571 772 31
  166.0659 608 24
  168.0446 1552 62
  192.0467 1812 73
  193.0507 1444 58
  194.0611 24760 999
  195.0642 4816 194
//