ACCESSION: MSBNK-Eawag-EQ01152207
RECORD_TITLE: Eriodictyol; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-00kr-9100000000-1584141932d703adb53e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.03
53.0386 C4H5+ 1 53.0386 -0.43
55.0178 C3H3O+ 1 55.0178 -0.42
63.0229 C5H3+ 1 63.0229 -0.32
65.0386 C5H5+ 1 65.0386 -0.22
67.0178 C4H3O+ 1 67.0178 0.06
68.9971 C3HO2+ 1 68.9971 -0.36
69.0335 C4H5O+ 1 69.0335 -0.04
77.0386 C6H5+ 1 77.0386 -0.03
79.0179 C5H3O+ 1 79.0178 0.57
79.0543 C6H7+ 1 79.0542 1.33
81.0335 C5H5O+ 1 81.0335 0.55
83.0129 C4H3O2+ 1 83.0128 1.92
89.0386 C7H5+ 1 89.0386 -0.03
93.0335 C6H5O+ 1 93.0335 0
95.0491 C6H7O+ 1 95.0491 -0.69
97.0282 C5H5O2+ 1 97.0284 -1.96
103.0541 C8H7+ 1 103.0542 -1.24
107.0493 C7H7O+ 1 107.0491 1.81
111.0076 C5H3O3+ 1 111.0077 -0.97
115.0543 C9H7+ 1 115.0542 1.06
117.0333 C8H5O+ 1 117.0335 -1.52
123.0441 C7H7O2+ 1 123.0441 0.25
135.0441 C8H7O2+ 1 135.0441 0.39
153.0184 C7H5O4+ 1 153.0182 0.8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
51.0229 434190.3 36
53.0386 574231.6 47
55.0178 1133680.9 94
63.0229 1839499.9 153
65.0386 1631292.6 135
67.0178 1037459.3 86
68.9971 4170625.5 347
69.0335 2826441.2 235
77.0386 1290385.4 107
79.0179 653449.9 54
79.0543 526709.1 43
81.0335 207851.2 17
83.0129 370339.8 30
89.0386 11989118 999
93.0335 282327 23
95.0491 407134.9 33
97.0282 488531.2 40
103.0541 197582 16
107.0493 208266.3 17
111.0076 93853.4 7
115.0543 258031.6 21
117.0333 1298784.2 108
123.0441 262915.8 21
135.0441 416113.1 34
153.0184 1559097.5 129
//
