ACCESSION: MSBNK-BAFG-CSL23111027574
RECORD_TITLE: 1,4-Dihydroxyanthraquinone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-05p9-0900000000-fefc37ef426349fe8c16
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  103.0547 0.5 25
  105.0337 1.8 92
  115.0546 4.1 211
  127.0541 2.8 144
  128.0626 8.9 458
  129.0339 0.5 25
  129.0701 11.4 587
  131.051 0.9 46
  139.0538 14.1 726
  141.0691 1.1 56
  143.0491 3.7 190
  157.0652 19.4 999
  159.045 1.5 77
  167.0497 6.8 350
  171.0436 0.6 30
  185.0607 7.4 381
  187.0393 1.1 56
  195.0446 2.8 144
  199.0393 1.4 72
  213.0561 5 257
  223.0433 0.9 46
  241.0513 3.8 195
//