ACCESSION: MSBNK-Eawag-EQ01152209
RECORD_TITLE: Eriodictyol; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-03y0-9000000000-9031979a739f7d19c0dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.42
  51.0229 C4H3+ 1 51.0229 -0.57
  53.0022 C3HO+ 1 53.0022 0.24
  53.0386 C4H5+ 1 53.0386 0.36
  55.0179 C3H3O+ 1 55.0178 0.21
  62.0152 C5H2+ 1 62.0151 0.95
  63.0229 C5H3+ 1 63.0229 -0.26
  65.0386 C5H5+ 1 65.0386 0.6
  67.018 C4H3O+ 1 67.0178 2.68
  68.9971 C3HO2+ 1 68.9971 -0.13
  69.0335 C4H5O+ 1 69.0335 -0.04
  77.0385 C6H5+ 1 77.0386 -0.92
  79.018 C5H3O+ 1 79.0178 2.6
  89.0386 C7H5+ 1 89.0386 0.14
  95.0494 C6H7O+ 1 95.0491 2.2
  115.0546 C9H7+ 1 115.0542 3.58
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.0152 470326.8 71
  51.0229 1842866.5 278
  53.0022 187028.1 28
  53.0386 392671.3 59
  55.0179 554925.1 83
  62.0152 528097.1 79
  63.0229 6607745 999
  65.0386 885144.9 133
  67.018 161587.2 24
  68.9971 3636212.8 549
  69.0335 300287 45
  77.0385 732393.5 110
  79.018 170423 25
  89.0386 3542372.5 535
  95.0494 375507.2 56
  115.0546 206333.6 31
//