ACCESSION: MSBNK-Eawag-EQ01152257
RECORD_TITLE: Eriodictyol; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00li-5900000000-b095b1b94bb1d1b0f363
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -0.12
  65.0033 C4HO- 1 65.0033 0.15
  79.0554 C6H7- 1 79.0553 1.07
  83.0137 C4H3O2- 1 83.0139 -2.42
  89.0397 C7H5- 1 89.0397 0.33
  91.0555 C7H7- 1 91.0553 1.95
  106.0423 C7H6O- 1 106.0424 -1.36
  107.0498 C7H7O- 1 107.0502 -3.97
  109.0295 C6H5O2- 1 109.0295 -0.44
  117.0347 C8H5O- 1 117.0346 1.1
  134.0373 C8H6O2- 1 134.0373 0.1
  135.0452 C8H7O2- 1 135.0452 0.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.024 1364492 146
  65.0033 7342426 788
  79.0554 196242 21
  83.0137 707897.2 76
  89.0397 1745770.6 187
  91.0555 293063.5 31
  106.0423 600365.8 64
  107.0498 1072663.6 115
  109.0295 278696.8 29
  117.0347 729306.4 78
  134.0373 7513222.5 807
  135.0452 9297604 999
//