MassBank Record: MSBNK-BAFG-CSL23111027577
ACCESSION: MSBNK-BAFG-CSL23111027577
RECORD_TITLE: 1,4-Dihydroxyanthraquinone; LC-ESI-QTOF; MS2; 70 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$NAME: 1,4-Dihydroxyanthraquinone
CH$COMPOUND_CLASS:
CH$FORMULA: C14H8O4
CH$EXACT_MASS: 240.0423
CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H
CH$LINK: CAS
81-64-1
CH$LINK: INCHIKEY
GUEIZVNYDFNHJU-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 13.708 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0496
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: splash10-004r-2900000000-e825d7bcbb3b7c562592
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
39.0227 0.4 26
51.0227 0.9 58
63.0233 0.7 45
65.039 0.5 32
77.039 4.8 313
87.0227 1.2 78
89.0392 3.5 228
102.0469 1.2 78
103.0538 1.7 111
105.0331 1 65
113.0392 4.4 287
115.0541 3.6 235
126.046 0.7 45
127.0542 5.2 339
128.0622 11 718
129.0331 0.5 32
129.0703 0.8 52
137.0381 0.7 45
138.0466 2.1 137
139.0541 15.3 999
//