ACCESSION: MSBNK-Eawag-EQ01150809
RECORD_TITLE: Hesperitin; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-0i00-9000000000-865c07fa070ae7d773a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.5
51.0229 C4H3+ 1 51.0229 -0.19
52.0307 C4H4+ 1 52.0308 -1.3
53.0021 C3HO+ 1 53.0022 -0.84
53.0386 C4H5+ 1 53.0386 0.65
55.0179 C3H3O+ 1 55.0178 0.35
62.015 C5H2+ 1 62.0151 -2.12
63.0229 C5H3+ 1 63.0229 -0.56
65.0385 C5H5+ 1 65.0386 -0.92
66.0465 C5H6+ 1 66.0464 1.37
68.9971 C3HO2+ 1 68.9971 -0.69
69.0334 C4H5O+ 1 69.0335 -0.92
76.0309 C6H4+ 1 76.0308 2.42
77.0385 C6H5+ 1 77.0386 -1.02
78.0464 C6H6+ 1 78.0464 0.23
79.0179 C5H3O+ 1 79.0178 1.05
79.0541 C6H7+ 1 79.0542 -1.08
81.0333 C5H5O+ 1 81.0335 -2.93
89.0386 C7H5+ 1 89.0386 -0.2
95.0491 C6H7O+ 1 95.0491 -0.77
105.0336 C7H5O+ 1 105.0335 1.44
115.0544 C9H7+ 1 115.0542 1.12
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0152 682871.2 162
51.0229 1499265 356
52.0307 761009.4 180
53.0021 217040 51
53.0386 358845.5 85
55.0179 570738.9 135
62.015 368804.8 87
63.0229 4202487.5 999
65.0385 1095469.6 260
66.0465 256460.5 60
68.9971 3380472.5 803
69.0334 367896.8 87
76.0309 102205.6 24
77.0385 967108.6 229
78.0464 1245793.5 296
79.0179 273901.9 65
79.0541 88842.3 21
81.0333 105714.3 25
89.0386 2221961.2 528
95.0491 401492.9 95
105.0336 288860.1 68
115.0544 262559 62
//
