ACCESSION: MSBNK-Eawag-EQ01152254
RECORD_TITLE: Eriodictyol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11522

CH$NAME: Eriodictyol
CH$NAME: (+/-)-Eriodictyol
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.0633881
CH$SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
CH$IUPAC: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
CH$LINK: CHEBI 91645
CH$LINK: PUBCHEM CID:11095
CH$LINK: INCHIKEY SBHXYTNGIZCORC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10624

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.348 min

MS$FOCUSED_ION: BASE_PEAK 287.056
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-000i-1900000000-507bc22fc622901c681c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0241 C5H3- 1 63.024 0.49
  65.0033 C4HO- 1 65.0033 -0.08
  83.0138 C4H3O2- 1 83.0139 -0.21
  107.0138 C6H3O2- 1 107.0139 -0.04
  108.993 C5HO3- 1 108.9931 -0.71
  109.0297 C6H5O2- 1 109.0295 1.52
  125.0248 C6H5O3- 1 125.0244 2.7
  134.0374 C8H6O2- 1 134.0373 0.78
  135.0452 C8H7O2- 1 135.0452 0
  151.0037 C7H3O4- 1 151.0037 0.09
  161.0241 C9H5O3- 1 161.0244 -1.97
  177.0192 C9H5O4- 1 177.0193 -0.84
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.0241 2196007.2 40
  65.0033 8059021 146
  83.0138 4010191 73
  107.0138 9645333 175
  108.993 159303.8 2
  109.0297 1060588.9 19
  125.0248 681809.5 12
  134.0374 627250.9 11
  135.0452 54772624 999
  151.0037 9273780 169
  161.0241 301507.9 5
  177.0192 205285 3
//