ACCESSION: MSBNK-Eawag-EQ01150853
RECORD_TITLE: Hesperitin; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0ik9-0951000000-28a5786d1cc542475f00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0034 C4HO- 1 65.0033 2.03
83.014 C4H3O2- 1 83.0139 1.26
107.014 C6H3O2- 1 107.0139 1.03
108.0219 C6H4O2- 1 108.0217 1.66
124.0167 C6H4O3- 1 124.0166 0.98
125.0245 C6H5O3- 1 125.0244 0.44
134.0373 C8H6O2- 1 134.0373 -0.13
135.0456 C8H7O2- 1 135.0452 3.39
136.0166 C7H4O3- 1 136.0166 0.09
149.0609 C9H9O2- 1 149.0608 0.76
151.0037 C7H3O4- 1 151.0037 0.09
152.0116 C7H4O4- 1 152.0115 0.81
158.0375 C10H6O2- 1 158.0373 1.16
160.0167 C9H4O3- 1 160.0166 0.86
164.0116 C8H4O4- 1 164.0115 0.4
173.0607 C11H9O2- 1 173.0608 -0.39
174.0322 C10H6O3- 1 174.0322 -0.33
175.0408 C10H7O3- 1 175.0401 4.04
176.048 C10H8O3- 1 176.0479 0.65
177.0195 C9H5O4- 1 177.0193 0.97
185.025 C11H5O3- 1 185.0244 3.18
187.0398 C11H7O3- 1 187.0401 -1.56
188.0477 C11H8O3- 1 188.0479 -0.81
191.0717 C11H11O3- 1 191.0714 1.95
196.0017 C8H4O6- 1 196.0013 1.92
199.04 C12H7O3- 1 199.0401 -0.21
200.0481 C12H8O3- 1 200.0479 1.25
201.0195 C11H5O4- 1 201.0193 0.84
202.0276 C11H6O4- 1 202.0272 2.21
213.0553 C13H9O3- 1 213.0557 -1.86
214.0639 C13H10O3- 1 214.0635 1.51
215.0344 C12H7O4- 1 215.035 -2.7
215.0719 C13H11O3- 1 215.0714 2.65
216.0426 C12H8O4- 1 216.0428 -0.91
224.0479 C14H8O3- 1 224.0479 0.05
227.0344 C13H7O4- 1 227.035 -2.43
230.0587 C13H10O4- 1 230.0585 1.01
233.0823 C13H13O4- 1 233.0819 1.43
240.0435 C14H8O4- 1 240.0428 2.97
241.051 C14H9O4- 1 241.0506 1.33
242.0585 C14H10O4- 1 242.0585 0.26
257.0818 C15H13O4- 1 257.0819 -0.63
258.0537 C14H10O5- 1 258.0534 1.37
268.0376 C15H8O5- 1 268.0377 -0.42
283.0624 C16H11O5- 1 283.0612 4.11
285.0407 C15H9O6- 1 285.0405 0.81
286.0484 C15H10O6- 1 286.0483 0.55
301.0718 C16H13O6- 1 301.0718 0.13
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
65.0034 271686.9 15
83.014 661321.4 37
107.014 821432.5 46
108.0219 483011.7 27
124.0167 260990.5 14
125.0245 1852387.5 105
134.0373 2884864.8 163
135.0456 262006.4 14
136.0166 2621598.8 148
149.0609 1157014.8 65
151.0037 8060172 457
152.0116 338272.9 19
158.0375 648391.9 36
160.0167 179550.7 10
164.0116 17609582 999
173.0607 478761.5 27
174.0322 2782578.8 157
175.0408 186616.1 10
176.048 221705.9 12
177.0195 535715.4 30
185.025 358376.7 20
187.0398 213152.6 12
188.0477 467450.7 26
191.0717 453529.6 25
196.0017 673024.3 38
199.04 2656226.5 150
200.0481 1585621.4 89
201.0195 2972398.8 168
202.0276 430263.8 24
213.0553 304852.6 17
214.0639 922935.3 52
215.0344 1355226.4 76
215.0719 644960.7 36
216.0426 591089.1 33
224.0479 271531.5 15
227.0344 828615.4 47
230.0587 357078.9 20
233.0823 300050.7 17
240.0435 702768.1 39
241.051 1298587.9 73
242.0585 5227672 296
257.0818 2227473.8 126
258.0537 1752599.6 99
268.0376 923612.9 52
283.0624 570774.8 32
285.0407 1147923.6 65
286.0484 4744533.5 269
301.0718 5182730 294
//
