ACCESSION: MSBNK-Eawag-EQ01152206
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-316
AC$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: splash10-0gbi-8900000000-e6597e57ee3a9b8cb216
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.07
55.0179 C3H3O+ 1 55.0178 1.11
63.023 C5H3+ 1 63.0229 0.41
65.0386 C5H5+ 1 65.0386 1.07
67.0179 C4H3O+ 1 67.0178 0.18
68.9971 C3HO2+ 1 68.9971 0.09
69.0335 C4H5O+ 1 69.0335 0.07
77.0386 C6H5+ 1 77.0386 0.57
79.0179 C5H3O+ 1 79.0178 0.67
79.0541 C6H7+ 1 79.0542 -1.66
81.0335 C5H5O+ 1 81.0335 -0.11
83.0128 C4H3O2+ 1 83.0128 0.72
85.0285 C4H5O2+ 1 85.0284 1.4
89.0386 C7H5+ 1 89.0386 -0.2
91.0539 C7H7+ 1 91.0542 -4.07
93.0335 C6H5O+ 1 93.0335 0.41
95.049 C6H7O+ 1 95.0491 -1.01
97.0285 C5H5O2+ 1 97.0284 0.48
103.0541 C8H7+ 1 103.0542 -1.61
107.0492 C7H7O+ 1 107.0491 0.81
111.0076 C5H3O3+ 1 111.0077 -0.35
111.0438 C6H7O2+ 1 111.0441 -2.42
117.0335 C8H5O+ 1 117.0335 -0.02
123.0438 C7H7O2+ 1 123.0441 -1.68
125.0235 C6H5O3+ 1 125.0233 1.51
131.0496 C9H7O+ 1 131.0491 3.86
135.044 C8H7O2+ 1 135.0441 -0.4
145.028 C9H5O2+ 1 145.0284 -2.87
153.0182 C7H5O4+ 1 153.0182 0
163.0388 C9H7O3+ 1 163.039 -1.31
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0386 185759.8 14
55.0179 659167.4 52
63.023 251956.4 20
65.0386 933011.2 75
67.0179 1958119.6 157
68.9971 3145119.2 252
69.0335 2976240.8 239
77.0386 674740 54
79.0179 265721.5 21
79.0541 929692.4 74
81.0335 224606 18
83.0128 484066.8 38
85.0285 182681 14
89.0386 8458954 680
91.0539 153744.6 12
93.0335 752602.7 60
95.049 335651.8 26
97.0285 1238892.5 99
103.0541 96526.5 7
107.0492 897376.4 72
111.0076 398075.8 32
111.0438 238884 19
117.0335 4799145 385
123.0438 912713.4 73
125.0235 242225.1 19
131.0496 190600.6 15
135.044 3483556.8 280
145.028 621435.4 49
153.0182 12426974 999
163.0388 655354.9 52
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