ACCESSION: MSBNK-Eawag-EQ01150807
RECORD_TITLE: Hesperitin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-014r-9100000000-c89e2c2bbb5300fa5205
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.93
53.0387 C4H5+ 1 53.0386 1.87
55.0179 C3H3O+ 1 55.0178 0.28
63.0229 C5H3+ 1 63.0229 -0.93
65.0386 C5H5+ 1 65.0386 -0.1
66.0465 C5H6+ 1 66.0464 0.9
67.0178 C4H3O+ 1 67.0178 -0.51
68.9971 C3HO2+ 1 68.9971 -0.47
69.0335 C4H5O+ 1 69.0335 -0.59
77.0385 C6H5+ 1 77.0386 -0.92
78.0464 C6H6+ 1 78.0464 -0.36
79.0178 C5H3O+ 1 79.0178 -0.49
79.0542 C6H7+ 1 79.0542 -0.12
83.0128 C4H3O2+ 1 83.0128 0.91
89.0385 C7H5+ 1 89.0386 -0.46
91.0542 C7H7+ 1 91.0542 -0.72
93.0336 C6H5O+ 1 93.0335 1.39
94.0412 C6H6O+ 1 94.0413 -1.04
95.0494 C6H7O+ 1 95.0491 2.6
97.0283 C5H5O2+ 1 97.0284 -0.78
103.0543 C8H7+ 1 103.0542 0.68
105.0337 C7H5O+ 1 105.0335 1.52
106.0414 C7H6O+ 1 106.0413 0.87
110.0366 C6H6O2+ 1 110.0362 3.29
115.0545 C9H7+ 1 115.0542 2.32
117.0336 C8H5O+ 1 117.0335 0.63
122.0367 C7H6O2+ 1 122.0362 3.6
134.0362 C8H6O2+ 1 134.0362 -0.54
139.054 C11H7+ 1 139.0542 -1.78
153.0181 C7H5O4+ 1 153.0182 -0.7
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
51.023 256147.7 27
53.0387 290224.4 31
55.0179 985112.6 106
63.0229 1406943 152
65.0386 1528381 165
66.0465 144858.8 15
67.0178 1267093.6 137
68.9971 4066390.8 440
69.0335 2483761.2 269
77.0385 704513.1 76
78.0464 2214344.2 239
79.0178 556647.5 60
79.0542 179590.8 19
83.0128 299020.7 32
89.0385 9218685 999
91.0542 476465.3 51
93.0336 147182.7 15
94.0412 531818.6 57
95.0494 244814.7 26
97.0283 614363.4 66
103.0543 184455.5 19
105.0337 789376.4 85
106.0414 660452.8 71
110.0366 126558.3 13
115.0545 365177 39
117.0336 547801.3 59
122.0367 162860.5 17
134.0362 830666.6 90
139.054 120039 13
153.0181 1730545.5 187
//
