ACCESSION: MSBNK-Eawag-EQ01152205
RECORD_TITLE: Eriodictyol; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-2900000000-15c2781738c43a54803a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.55
65.0386 C5H5+ 1 65.0386 0.01
67.0178 C4H3O+ 1 67.0178 -1.08
68.9971 C3HO2+ 1 68.9971 -0.13
69.0335 C4H5O+ 1 69.0335 0.63
77.0384 C6H5+ 1 77.0386 -2.31
79.054 C6H7+ 1 79.0542 -2.53
81.0337 C5H5O+ 1 81.0335 2.53
83.0128 C4H3O2+ 1 83.0128 1.09
89.0386 C7H5+ 1 89.0386 0.14
93.0337 C6H5O+ 1 93.0335 1.89
95.049 C6H7O+ 1 95.0491 -1.49
97.0283 C5H5O2+ 1 97.0284 -0.63
107.0492 C7H7O+ 1 107.0491 0.31
111.0078 C5H3O3+ 1 111.0077 1.23
111.044 C6H7O2+ 1 111.0441 -0.15
117.0335 C8H5O+ 1 117.0335 0.05
123.0441 C7H7O2+ 1 123.0441 0.31
131.0491 C9H7O+ 1 131.0491 -0.1
135.044 C8H7O2+ 1 135.0441 -0.06
139.039 C7H7O3+ 1 139.039 0.51
145.0284 C9H5O2+ 1 145.0284 -0.34
153.0182 C7H5O4+ 1 153.0182 0
159.0444 C10H7O2+ 1 159.0441 2.37
163.0389 C9H7O3+ 1 163.039 -0.56
179.0336 C9H7O4+ 1 179.0339 -1.38
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0179 258644.3 11
65.0386 357808.2 16
67.0178 1582980.8 71
68.9971 1449454.5 65
69.0335 1459016.8 65
77.0384 187925.5 8
79.054 664566.4 29
81.0337 147266 6
83.0128 263230.4 11
89.0386 3746027.8 168
93.0337 672353.4 30
95.049 121644.6 5
97.0283 769173.3 34
107.0492 1025464.2 46
111.0078 451141 20
111.044 417785.5 18
117.0335 4958105 222
123.0441 1185443.5 53
131.0491 200556 9
135.044 5990716 269
139.039 164206.9 7
145.0284 2573551.8 115
153.0182 22238916 999
159.0444 269020.6 12
163.0389 2440098.8 109
179.0336 321219.6 14
//
