ACCESSION: MSBNK-Eawag-EQ01150808
RECORD_TITLE: Hesperitin; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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-9000000000-cb32c9cb4afff5b04b28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.66
51.023 C4H3+ 1 51.0229 0.48
52.0307 C4H4+ 1 52.0308 -0.64
53.0022 C3HO+ 1 53.0022 -0.19
53.0386 C4H5+ 1 53.0386 1.16
55.0178 C3H3O+ 1 55.0178 -0.83
62.0151 C5H2+ 1 62.0151 0.21
63.0228 C5H3+ 1 63.0229 -1.29
65.0386 C5H5+ 1 65.0386 -0.22
66.0465 C5H6+ 1 66.0464 1.02
67.0178 C4H3O+ 1 67.0178 -0.73
68.9971 C3HO2+ 1 68.9971 -0.69
69.0334 C4H5O+ 1 69.0335 -1.8
77.0385 C6H5+ 1 77.0386 -0.52
78.0463 C6H6+ 1 78.0464 -0.75
79.0178 C5H3O+ 1 79.0178 -0.3
79.054 C6H7+ 1 79.0542 -2.24
89.0385 C7H5+ 1 89.0386 -0.71
91.0545 C7H7+ 1 91.0542 3.22
94.0414 C6H6O+ 1 94.0413 1.4
95.049 C6H7O+ 1 95.0491 -1.01
102.0463 C8H6+ 1 102.0464 -1.05
103.0546 C8H7+ 1 103.0542 3.35
105.0337 C7H5O+ 1 105.0335 1.88
106.0415 C7H6O+ 1 106.0413 2.17
115.0543 C9H7+ 1 115.0542 0.66
134.0366 C8H6O2+ 1 134.0362 2.99
139.0543 C11H7+ 1 139.0542 0.2
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0151 311526.6 57
51.023 740567.5 137
52.0307 430040.7 80
53.0022 148664.7 27
53.0386 437376.8 81
55.0178 1052407.9 195
62.0151 165243.9 30
63.0228 3307859.8 615
65.0386 1409318.6 262
66.0465 330977.8 61
67.0178 280397.1 52
68.9971 4265912.5 794
69.0334 1025025.3 190
77.0385 1038144.8 193
78.0463 2177159.8 405
79.0178 382677.8 71
79.054 150995.4 28
89.0385 5366762 999
91.0545 288476.5 53
94.0414 293348.2 54
95.049 280380.1 52
102.0463 105440.2 19
103.0546 86914.7 16
105.0337 559768.9 104
106.0415 212458.5 39
115.0543 302482.4 56
134.0366 159025.6 29
139.0543 224449.9 41
//
