ACCESSION: MSBNK-Athens_Univ-AU231003
RECORD_TITLE: Acridone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.08
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.973 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 196.0752
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-f9b6910f41da49bb6c55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0532 C11H7+ 1 139.0542 -7.67
  166.0637 C12H8N+ 1 166.0651 -8.75
  167.0718 C12H9N+ 1 167.073 -6.86
  168.0774 C11[13]CH9N+ 1 168.0769 3
  178.0636 C13H8N+ 1 178.0651 -8.44
  195.0668 C13H9NO+ 1 195.0679 -5.32
  196.0751 C13H10NO+ 1 196.0757 -2.81
  197.0781 C12[13]CH10NO+ 1 197.0796 -7.4
  198.0807 C11[13]C2H10NO+ 1 198.0829 -11.51
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  139.0532 21776 9
  166.0637 51264 21
  167.0718 840532 351
  168.0774 156008 65
  178.0636 22768 9
  195.0668 177976 74
  196.0751 2387972 999
  197.0781 360952 151
  198.0807 18028 7
//