ACCESSION: MSBNK-BAFG-CSL23111027465
RECORD_TITLE: Hydroquinone; 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$NAME: Hydroquinone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-00kr-9000000000-d2ff79408a53f8a6b98a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  37.0151 0.6 187
  38.0226 0.7 218
  39.031 2.8 874
  65.0425 3.2 999
  66.0477 0.4 124
  74.0165 0.3 93
  81.0368 0.3 93
  82.0381 0.6 187
  83.0536 0.3 93
  93.0347 0.3 93
  110.0373 0.3 93
  111.0429 0.4 124
//