ACCESSION: MSBNK-BAFG-CSL23111027463
RECORD_TITLE: Hydroquinone; LC-ESI-QTOF; MS2; 30 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$NAME: Hydroquinone
CH$COMPOUND_CLASS:
CH$FORMULA: C₆H₆O₂
CH$EXACT_MASS: 110.0368
CH$SMILES: C1=CC(=CC=C1O)O
CH$IUPAC: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
CH$LINK: CAS 123-31-9
CH$LINK: INCHIKEY QIGBRXMKCJKVMJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 3.674 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 111.0441
MS$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$SPLASH: splash10-014i-9000000000-9a56b0f9cc2075dcf4e2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  37.0142 0.3 24
  39.0313 2.6 216
  53.0455 0.3 24
  55.0597 0.8 66
  56.0285 0.4 33
  65.0433 12 999
  81.038 0.3 24
  82.0396 0.6 49
  83.0473 0.5 41
  93.0357 1.7 141
  94.0436 0.4 33
  110.0384 0.8 66
  111.0449 1.4 116
//