ACCESSION: MSBNK-Eawag-EQ01152204
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-316
AC$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: splash10-0udi-0900000000-b02cb838545e348a16f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0179 C4H3O+ 1 67.0178 0.4
68.9972 C3HO2+ 1 68.9971 0.97
69.0337 C4H5O+ 1 69.0335 3.06
89.0386 C7H5+ 1 89.0386 0.66
93.0335 C6H5O+ 1 93.0335 -0.41
97.0283 C5H5O2+ 1 97.0284 -1.33
107.0492 C7H7O+ 1 107.0491 0.24
111.008 C5H3O3+ 1 111.0077 3.09
111.0442 C6H7O2+ 1 111.0441 1.57
117.0335 C8H5O+ 1 117.0335 0.11
123.0442 C7H7O2+ 1 123.0441 0.99
135.044 C8H7O2+ 1 135.0441 -0.29
139.0389 C7H7O3+ 1 139.039 -0.81
145.0284 C9H5O2+ 1 145.0284 -0.03
151.0388 C8H7O3+ 1 151.039 -1.4
153.0183 C7H5O4+ 1 153.0182 0.2
159.0444 C10H7O2+ 1 159.0441 2.28
163.039 C9H7O3+ 1 163.039 0.28
179.0339 C9H7O4+ 1 179.0339 0.15
187.0394 C11H7O3+ 1 187.039 2.06
205.0498 C11H9O4+ 1 205.0495 1.41
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
67.0179 547571.1 18
68.9972 609107.5 20
69.0337 159353.9 5
89.0386 714399.9 23
93.0335 431066.7 14
97.0283 126437 4
107.0492 652031.9 21
111.008 630974.3 21
111.0442 595619.9 19
117.0335 2833678 94
123.0442 1372295.8 45
135.044 4832678 161
139.0389 640183.1 21
145.0284 4745424.5 158
151.0388 323745.4 10
153.0183 29948094 999
159.0444 435698.8 14
163.039 10558395 352
179.0339 686710.8 22
187.0394 182303.2 6
205.0498 268159 8
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