ACCESSION: MSBNK-BAFG-CSL2311106870
RECORD_TITLE: Acridone; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Acridone
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical; Transformation_product
CH$FORMULA: C₁₃H₉NO
CH$EXACT_MASS: 195.0684
CH$SMILES: O=C1c2ccccc2Nc3ccccc13
CH$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: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-4900000000-c7f507251d9c0492a4fd
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  52.0236 1.1 12
  60.0053 0.9 10
  64.0355 1.9 21
  65.0434 7.4 83
  74.0188 10.1 113
  75.0261 10.6 119
  76.0342 3.4 38
  77.0414 7.7 86
  85.0096 1.4 15
  86.0174 6 67
  87.0253 12.2 137
  88.0216 2 22
  88.0328 6.9 77
  89.0412 41.2 463
  90.0351 2.3 25
  90.0475 1.6 18
  91.0549 1.2 13
  98.0161 3.4 38
  99.0243 2.1 23
  100.0317 1.2 13
  101.0398 2.3 25
  102.0477 2.7 30
  110.0158 1 11
  111.0241 1.6 18
  112.0301 1 11
  113.0401 45.7 514
  114.0348 4.8 54
  114.0463 6.1 68
  115.0555 21.4 240
  116.0502 4.1 46
  126.0469 2.7 30
  127.0485 0.9 10
  128.051 1.3 14
  137.0386 5.1 57
  138.047 9 101
  139.0553 88.8 999
  140.0505 52.5 590
  150.0467 1.3 14
  164.0499 5.8 65
  165.0585 2 22
  166.0657 11.5 129
  167.0733 1.4 15
//