ACCESSION: MSBNK-BAFG-CSL2311108229
RECORD_TITLE: Quercetin; 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$NAME: Quercetin
CH$COMPOUND_CLASS: Food_additive; Pharmaceutical
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.0427
CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: CAS 117-39-5
CH$LINK: INCHIKEY REFJWTPEDVJJIY-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 8.074 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 303.0495
MS$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$SPLASH: splash10-0ug0-1930000000-1753a7498c568d345b39
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0034 0.3568 199
  69.0435 0.2215 124
  93.0443 0.2143 120
  109.0297 0.3675 205
  117.0758 0.2244 125
  121.0349 0.4074 228
  137.0239 1.1378 637
  153.0196 1.7835 999
  155.049 0.6069 339
  163.0371 0.227 127
  165.0164 0.2854 159
  166.0257 0.2672 149
  173.0606 0.5066 283
  183.0416 0.4008 224
  200.0454 0.2095 117
  201.0489 0.292 163
  201.0575 0.3781 211
  229.0465 1.4657 820
  229.0626 0.4014 224
//