ACCESSION: MSBNK-UFZ-WANA248325AF82PH
RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Acridone
CH$NAME: 10H-acridin-9-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉NO
CH$EXACT_MASS: 195.068413908
CH$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 578-95-0
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.134 min

MS$FOCUSED_ION: BASE_PEAK 358.2375
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12847263
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0002-0900000000-e1d11ef1ed07972a58b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0696 C11H9+ 1 141.0699 -2.05
  151.054 C12H7+ 1 151.0542 -1.46
  166.0649 C12H8N+ 1 166.0651 -1.07
  167.0728 C12H9N+ 1 167.073 -1.15
  169.0642 C12H9O+ 1 169.0648 -3.26
  177.0568 C13H7N+ 1 177.0573 -2.62
  178.0649 C13H8N+ 1 178.0651 -1.24
  179.073 C13H9N+ 1 179.073 0.3
  195.0678 C13H9NO+ 1 195.0679 -0.55
  196.0754 C13H10NO+ 1 196.0757 -1.63
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  141.0696 10778.2 8
  151.054 7113.3 5
  166.0649 8237.4 6
  167.0728 675455.8 531
  169.0642 2382.7 1
  177.0568 3438.6 2
  178.0649 31645.2 24
  179.073 3534.7 2
  195.0678 152698.6 120
  196.0754 1269833.8 999
//