ACCESSION: MSBNK-Athens_Univ-AU231005
RECORD_TITLE: Acridone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.017 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$FOCUSED_ION: BASE_PEAK 196.0749
MS$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$SPLASH: splash10-014i-0900000000-f43be6ef34b83186519d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.71
  128.0484 C9H6N+ 1 128.0495 -8.66
  139.0531 C11H7+ 1 139.0542 -8.07
  140.0487 C10H6N+ 1 140.0495 -5.24
  141.0537 C9[13]CH6N+ 1 141.0534 2.01
  141.0665 C11H9+ 1 141.0699 -24.14
  165.055 C12H7N+ 1 165.0573 -14.15
  166.0639 C12H8N+ 1 166.0651 -7.62
  167.0716 C12H9N+ 1 167.073 -8.1
  168.0751 C11[13]CH9N+ 1 168.0769 -10.35
  169.0626 C12H9O+ 1 169.0648 -12.78
  169.0785 C10[13]C2H9N+ 1 169.0802 -9.96
  177.0557 C13H7N+ 1 177.0573 -9.08
  195.0667 C13H9NO+ 1 195.0679 -5.97
  196.074 C13H10NO+ 1 196.0757 -8.74
  197.0772 C12[13]CH10NO+ 1 197.0796 -12.04
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  115.0536 19880 15
  128.0484 12312 9
  139.0531 213232 164
  140.0487 70728 54
  141.0537 11804 9
  141.0665 10460 8
  165.055 7640 5
  166.0639 631560 485
  167.0716 1298636 999
  168.0751 168708 129
  169.0626 7492 5
  169.0785 7232 5
  177.0557 10960 8
  195.0667 44760 34
  196.074 58116 44
  197.0772 9436 7
//