ACCESSION: MSBNK-Athens_Univ-AU231004
RECORD_TITLE: Acridone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.982 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$FOCUSED_ION: BASE_PEAK 196.0754
MS$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$SPLASH: splash10-014i-0900000000-18a00de821c833480dbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.02
  128.0486 C9H6N+ 1 128.0495 -6.64
  139.0532 C11H7+ 1 139.0542 -7.72
  140.0489 C10H6N+ 1 140.0495 -4.44
  140.0588 C11H8+ 1 140.0621 -23.18
  141.0681 C11H9+ 1 141.0699 -12.57
  151.053 C12H7+ 1 151.0542 -7.79
  166.064 C12H8N+ 1 166.0651 -6.99
  167.072 C12H9N+ 1 167.073 -5.72
  168.0763 C11[13]CH9N+ 1 168.0769 -3.4
  169.0641 C12H9O+ 1 169.0648 -4.37
  169.0798 C10[13]C2H9N+ 1 169.0802 -2.37
  177.0562 C13H7N+ 1 177.0573 -5.95
  178.0637 C13H8N+ 1 178.0651 -7.85
  195.067 C13H9NO+ 1 195.0679 -4.26
  196.0748 C13H10NO+ 1 196.0757 -4.67
  197.078 C12[13]CH10NO+ 1 197.0796 -8.08
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.0535 12896 6
  128.0486 13304 6
  139.0532 85628 40
  140.0489 27232 12
  140.0588 20576 9
  141.0681 18584 8
  151.053 10876 5
  166.064 251084 119
  167.072 2100292 999
  168.0763 270200 128
  169.0641 11504 5
  169.0798 15724 7
  177.0562 13696 6
  178.0637 19768 9
  195.067 218648 103
  196.0748 759876 361
  197.078 94316 44
//