ACCESSION: MSBNK-BAFG-CSL23111027578
RECORD_TITLE: 1,4-Dihydroxyanthraquinone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004r-4900000000-aa6c4506544e5ded5b94
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  39.0225 0.9 130
  51.0229 2.1 304
  63.0227 1.9 275
  65.0389 0.7 101
  77.0385 4.2 608
  87.0215 1.1 159
  89.039 3.6 521
  102.0471 1.3 188
  103.054 0.5 72
  113.0382 3.9 564
  115.0556 1.4 202
  126.0463 0.7 101
  127.0542 2.7 390
  128.0626 6.9 999
  129.0315 0.4 57
  137.0389 1.1 159
  138.0461 2.3 333
  139.0539 5.6 810
//