ACCESSION: MSBNK-Eawag-EQ01150805
RECORD_TITLE: Hesperitin; 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 11508
CH$NAME: Hesperitin
CH$NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
CH$NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14O6
CH$EXACT_MASS: 302.0790382
CH$SMILES: COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
CH$LINK: CHEBI
95167
CH$LINK: PUBCHEM
CID:3593
CH$LINK: INCHIKEY
AIONOLUJZLIMTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3467
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.321 min
MS$FOCUSED_ION: BASE_PEAK 303.086
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0863
MS$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-2900000000-07c43ee22980a1bebb03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.35
65.0386 C5H5+ 1 65.0386 -0.34
67.0178 C4H3O+ 1 67.0178 -0.28
68.997 C3HO2+ 1 68.9971 -0.91
69.0334 C4H5O+ 1 69.0335 -0.92
79.0181 C5H3O+ 1 79.0178 3.47
83.0126 C4H3O2+ 1 83.0128 -1.3
89.0386 C7H5+ 1 89.0386 -0.29
91.0543 C7H7+ 1 91.0542 0.87
93.0334 C6H5O+ 1 93.0335 -1.15
95.0489 C6H7O+ 1 95.0491 -2.7
97.0283 C5H5O2+ 1 97.0284 -0.63
106.0411 C7H6O+ 1 106.0413 -1.72
110.0362 C6H6O2+ 1 110.0362 -0.32
111.0074 C5H3O3+ 1 111.0077 -2.27
117.0335 C8H5O+ 1 117.0335 -0.34
121.0645 C8H9O+ 1 121.0648 -2.32
122.0365 C7H6O2+ 1 122.0362 1.85
123.0442 C7H7O2+ 1 123.0441 0.87
125.0228 C6H5O3+ 1 125.0233 -4.47
125.0597 C7H9O2+ 1 125.0597 -0.08
134.0362 C8H6O2+ 1 134.0362 -0.43
135.044 C8H7O2+ 1 135.0441 -0.18
136.0522 C8H8O2+ 1 136.0519 2.42
137.0597 C8H9O2+ 1 137.0597 -0.36
145.0284 C9H5O2+ 1 145.0284 0.18
149.0597 C9H9O2+ 1 149.0597 -0.28
151.0394 C8H7O3+ 1 151.039 2.64
153.0182 C7H5O4+ 1 153.0182 -0.5
162.0313 C9H6O3+ 1 162.0311 1.11
163.0387 C9H7O3+ 1 163.039 -1.96
166.026 C8H6O4+ 1 166.0261 -0.45
177.0545 C10H9O3+ 1 177.0546 -0.78
179.034 C9H7O4+ 1 179.0339 0.49
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
55.0179 283250.3 12
65.0386 422724.3 18
67.0178 1672792.9 72
68.997 1499436.8 65
69.0334 1391917 60
79.0181 117342.3 5
83.0126 345740.5 15
89.0386 5560077.5 241
91.0543 651789.4 28
93.0334 749493.2 32
95.0489 99547.2 4
97.0283 670578.4 29
106.0411 426078.3 18
110.0362 190506.7 8
111.0074 291392.2 12
117.0335 5752471.5 250
121.0645 215199.1 9
122.0365 283093.7 12
123.0442 831861.9 36
125.0228 161471.7 7
125.0597 326877 14
134.0362 1717554.1 74
135.044 450400.2 19
136.0522 283081.1 12
137.0597 803354.2 34
145.0284 1533350.1 66
149.0597 3344389 145
151.0394 110227.2 4
153.0182 22974780 999
162.0313 332386.8 14
163.0387 781024.1 33
166.026 152445.6 6
177.0545 1258753.2 54
179.034 572043.2 24
//
