ACCESSION: MSBNK-Eawag-EQ01152208
RECORD_TITLE: Eriodictyol; LC-ESI-QFT; MS2; CE: 150%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-316
AC$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 5.359 min

MS$FOCUSED_ION: BASE_PEAK 289.0705
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0707
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$SPLASH: splash10-029i-9000000000-9dce9e85c130ebdb9ca3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.04
  51.0229 C4H3+ 1 51.0229 -0.79
  53.0024 C3HO+ 1 53.0022 4.12
  53.0386 C4H5+ 1 53.0386 0.22
  55.0179 C3H3O+ 1 55.0178 0.69
  62.0151 C5H2+ 1 62.0151 -0.65
  63.0229 C5H3+ 1 63.0229 -0.74
  65.0385 C5H5+ 1 65.0386 -0.69
  67.0179 C4H3O+ 1 67.0178 0.75
  68.9971 C3HO2+ 1 68.9971 -0.69
  69.0335 C4H5O+ 1 69.0335 0.52
  77.0386 C6H5+ 1 77.0386 -0.23
  79.0179 C5H3O+ 1 79.0178 0.76
  79.0542 C6H7+ 1 79.0542 -0.21
  89.0385 C7H5+ 1 89.0386 -0.37
  95.0494 C6H7O+ 1 95.0491 2.36
  115.0546 C9H7+ 1 115.0542 3.05
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0152 258114.4 31
  51.0229 1415027.8 170
  53.0024 118256.9 14
  53.0386 434573.3 52
  55.0179 934701.6 112
  62.0151 169949.5 20
  63.0229 5267021 635
  65.0385 1306960.1 157
  67.0179 311296.9 37
  68.9971 4248078 512
  69.0335 974942.2 117
  77.0386 1372154.2 165
  79.0179 392960.3 47
  79.0542 122290.3 14
  89.0385 8280869 999
  95.0494 448584.4 54
  115.0546 274894 33
//