ACCESSION: MSBNK-Eawag-EQ01152256
RECORD_TITLE: Eriodictyol; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000i-3900000000-151b19bf4dcb6bcee635
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -2.24
  63.024 C5H3- 1 63.024 -0.12
  65.0033 C4HO- 1 65.0033 0.15
  79.0553 C6H7- 1 79.0553 -0.19
  83.0139 C4H3O2- 1 83.0139 0.07
  89.0397 C7H5- 1 89.0397 0.5
  91.0554 C7H7- 1 91.0553 1.2
  106.0424 C7H6O- 1 106.0424 0.01
  107.0139 C6H3O2- 1 107.0139 0.81
  107.0502 C7H7O- 1 107.0502 -0.48
  108.0215 C6H4O2- 1 108.0217 -1.3
  109.0295 C6H5O2- 1 109.0295 -0.16
  117.0345 C8H5O- 1 117.0346 -0.79
  134.0373 C8H6O2- 1 134.0373 -0.13
  135.0451 C8H7O2- 1 135.0452 -0.11
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0345 208431.4 5
  63.024 3170637 88
  65.0033 10122774 283
  79.0553 304830.3 8
  83.0139 2518064.8 70
  89.0397 460798.5 12
  91.0554 403693.8 11
  106.0424 345028.8 9
  107.0139 1704830.8 47
  107.0502 1455915.1 40
  108.0215 294935.2 8
  109.0295 509702.5 14
  117.0345 775371.1 21
  134.0373 8520176 238
  135.0451 35664892 999
//