MassBank Record: MSBNK-BAFG-CSL2311106875
ACCESSION: MSBNK-BAFG-CSL2311106875
RECORD_TITLE: Acridone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0079-9100000000-d58a8bbfed89479d5e13
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
52.0236 1.5 82
60.0048 3.8 208
65.0424 0.9 49
73.011 4.4 241
74.0184 18.2 999
74.0462 0.6 32
75.0131 0.9 49
75.0258 4.2 230
76.021 0.5 27
76.0315 0.4 21
84.0015 1.5 82
85.0095 9.5 521
86.0171 15.6 856
87.0125 1.1 60
87.0252 6.9 378
87.0441 0.5 27
88.0194 0.8 43
88.0333 1.4 76
89.0412 4.6 252
97.008 1.8 98
98.0159 6.9 378
99.0112 0.9 49
99.0209 0.8 43
109.0077 2 109
110.0157 1.9 104
111.0097 0.4 21
111.0241 1.1 60
113.0391 2.5 137
122.0155 0.4 21
137.0383 1 54
139.0557 0.8 43
//