ACCESSION: MSBNK-BAFG-CSL2311106880
RECORD_TITLE: Acridone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-000i-8900000000-f0cef819285449aaac07
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51.0288 9.8 284
  52.0219 1.9 55
  52.0357 0.5 14
  60.0048 1.2 34
  63.0606 0.4 11
  64.0343 2.2 63
  65.0423 6.6 191
  73.0102 1.9 55
  74.0183 13.8 400
  75.013 0.4 11
  75.0258 8 232
  76.02 1.2 34
  76.0335 2.9 84
  77.0421 3.6 104
  78.0378 0.5 14
  78.0478 0.6 17
  85.0081 2.6 75
  86.0172 8.3 241
  87.0246 15.3 444
  88.0207 2.5 72
  88.0315 6.3 182
  89.0407 31.1 903
  90.0353 0.7 20
  90.0465 1 29
  91.055 0.9 26
  97.0077 0.5 14
  98.0156 4.3 124
  99.0237 3.2 92
  100.0323 0.9 26
  101.0399 0.7 20
  102.048 0.9 26
  109.0075 0.5 14
  110.0144 1.6 46
  111.0229 1.3 37
  112.0194 0.6 17
  112.0309 0.5 14
  113.0393 32.5 943
  114.0355 5.5 159
  115.0544 9.5 275
  116.0485 1.3 37
  122.0162 0.6 17
  123.0084 0.6 17
  126.0458 1.7 49
  127.0432 0.4 11
  128.0495 0.4 11
  137.0393 4.7 136
  138.0461 6 174
  139.0548 34.4 999
  140.05 20.4 592
  164.0487 4.1 119
  165.0575 1.2 34
  166.0652 2.5 72
//