ACCESSION: MSBNK-Eawag-EQ01150806
RECORD_TITLE: Hesperitin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0uy0-8900000000-32e2b3db6c7b492395aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.45
55.0178 C3H3O+ 1 55.0178 0.07
63.023 C5H3+ 1 63.0229 1.07
65.0385 C5H5+ 1 65.0386 -1.28
67.0178 C4H3O+ 1 67.0178 -1.19
68.9971 C3HO2+ 1 68.9971 -0.47
69.0334 C4H5O+ 1 69.0335 -0.81
77.0387 C6H5+ 1 77.0386 1.95
78.0462 C6H6+ 1 78.0464 -2.41
79.0178 C5H3O+ 1 79.0178 -0.78
81.0337 C5H5O+ 1 81.0335 2.62
83.0127 C4H3O2+ 1 83.0128 -1.12
89.0385 C7H5+ 1 89.0386 -0.54
91.0542 C7H7+ 1 91.0542 0.03
93.0335 C6H5O+ 1 93.0335 0.33
94.0412 C6H6O+ 1 94.0413 -0.71
95.0491 C6H7O+ 1 95.0491 -0.61
97.0284 C5H5O2+ 1 97.0284 -0.15
103.0543 C8H7+ 1 103.0542 0.46
106.0415 C7H6O+ 1 106.0413 2.02
111.0075 C5H3O3+ 1 111.0077 -1.93
111.0441 C6H7O2+ 1 111.0441 0.19
115.0544 C9H7+ 1 115.0542 1.12
117.0335 C8H5O+ 1 117.0335 -0.21
121.0645 C8H9O+ 1 121.0648 -2.76
122.0361 C7H6O2+ 1 122.0362 -1.27
123.0441 C7H7O2+ 1 123.0441 0
125.0233 C6H5O3+ 1 125.0233 -0.56
134.0361 C8H6O2+ 1 134.0362 -0.65
135.0439 C8H7O2+ 1 135.0441 -0.97
136.0521 C8H8O2+ 1 136.0519 1.86
137.023 C7H5O3+ 1 137.0233 -2.41
137.0598 C8H9O2+ 1 137.0597 0.53
145.0283 C9H5O2+ 1 145.0284 -0.97
149.0597 C9H9O2+ 1 149.0597 -0.07
153.0182 C7H5O4+ 1 153.0182 -0.5
162.0308 C9H6O3+ 1 162.0311 -2.09
163.039 C9H7O3+ 1 163.039 0.37
177.0546 C10H9O3+ 1 177.0546 -0.35
179.0341 C9H7O4+ 1 179.0339 1.26
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0387 136917.1 11
55.0178 630705.9 51
63.023 171436.6 14
65.0385 820209.7 67
67.0178 2151898.2 176
68.9971 2880244.8 235
69.0334 2635066.5 215
77.0387 232435.5 19
78.0462 488551.1 40
79.0178 338212.5 27
81.0337 138297.7 11
83.0127 495753.9 40
89.0385 8838011 724
91.0542 704745.9 57
93.0335 612228.5 50
94.0412 292168.3 23
95.0491 205359.2 16
97.0284 1123600.9 92
103.0543 148976.7 12
106.0415 688615.6 56
111.0075 346577.3 28
111.0441 112523.9 9
115.0544 100588.5 8
117.0335 3687627.8 302
121.0645 158670.1 13
122.0361 268699.1 22
123.0441 523017.5 42
125.0233 152533.3 12
134.0361 2025767.4 165
135.0439 210185.2 17
136.0521 248354.6 20
137.023 192344.3 15
137.0598 323509.1 26
145.0283 351565.7 28
149.0597 1307123.4 107
153.0182 12192740 999
162.0308 158944.5 13
163.039 114682.1 9
177.0546 202269.6 16
179.0341 181220.6 14
//
