ACCESSION: MSBNK-Eawag-EQ01150855
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.311 min
MS$FOCUSED_ION: BASE_PEAK 301.0717
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0718
MS$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: splash10-0a5i-2900000000-a88da7d1bbbf9f77a6d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.1
63.0241 C5H3- 1 63.024 1.09
65.0033 C4HO- 1 65.0033 0.62
80.0268 C5H4O- 1 80.0268 0.33
83.0139 C4H3O2- 1 83.0139 0.43
96.0221 C5H4O2- 1 96.0217 3.93
107.0139 C6H3O2- 1 107.0139 0.03
108.0217 C6H4O2- 1 108.0217 0.6
120.0219 C7H4O2- 1 120.0217 1.77
121.0299 C7H5O2- 1 121.0295 3.03
123.0087 C6H3O3- 1 123.0088 -0.76
124.0163 C6H4O3- 1 124.0166 -2.09
125.0246 C6H5O3- 1 125.0244 1.85
133.0293 C8H5O2- 1 133.0295 -1.41
134.0374 C8H6O2- 1 134.0373 0.67
135.0452 C8H7O2- 1 135.0452 0
136.0166 C7H4O3- 1 136.0166 0.2
151.0037 C7H3O4- 1 151.0037 0.09
152.0113 C7H4O4- 1 152.0115 -1.5
158.0369 C10H6O2- 1 158.0373 -2.99
164.0115 C8H4O4- 1 164.0115 -0.34
165.0192 C8H5O4- 1 165.0193 -0.88
171.0454 C11H7O2- 1 171.0452 1.54
172.0533 C11H8O2- 1 172.053 1.63
173.0244 C10H5O3- 1 173.0244 0.1
174.0318 C10H6O3- 1 174.0322 -2.43
175.0397 C10H7O3- 1 175.0401 -2.23
176.0477 C10H8O3- 1 176.0479 -0.99
177.0196 C9H5O4- 1 177.0193 1.49
185.0607 C12H9O2- 1 185.0608 -0.74
188.0485 C11H8O3- 1 188.0479 3.08
198.0331 C12H6O3- 1 198.0322 4.17
199.04 C12H7O3- 1 199.0401 -0.36
200.0483 C12H8O3- 1 200.0479 2.17
201.0193 C11H5O4- 1 201.0193 -0.14
202.0275 C11H6O4- 1 202.0272 1.53
213.0564 C13H9O3- 1 213.0557 3.16
214.0639 C13H10O3- 1 214.0635 1.8
215.036 C12H7O4- 1 215.035 4.75
241.0513 C14H9O4- 1 241.0506 2.85
243.0306 C13H7O5- 1 243.0299 2.94
285.0407 C15H9O6- 1 285.0405 0.92
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
57.0346 246504.5 23
63.0241 1368980.1 130
65.0033 4784186 455
80.0268 2262414 215
83.0139 2564980.2 244
96.0221 294392.1 28
107.0139 4199590 399
108.0217 10490397 999
120.0219 209010.2 19
121.0299 191545.9 18
123.0087 143378.6 13
124.0163 590352.4 56
125.0246 317393.6 30
133.0293 482284 45
134.0374 4049195 385
135.0452 2557565.2 243
136.0166 7073109 673
151.0037 3868662.8 368
152.0113 189486 18
158.0369 694203.4 66
164.0115 3117133.2 296
165.0192 208191.3 19
171.0454 504319.4 48
172.0533 359618.8 34
173.0244 282681.3 26
174.0318 631623.8 60
175.0397 523679.8 49
176.0477 272258.1 25
177.0196 521697.3 49
185.0607 244328.5 23
188.0485 180496.9 17
198.0331 249015.1 23
199.04 1078919 102
200.0483 333631 31
201.0193 823131.5 78
202.0275 208935.6 19
213.0564 461953.7 43
214.0639 304369.7 28
215.036 366886.5 34
241.0513 376990.8 35
243.0306 134915.4 12
285.0407 836981.8 79
//
