ACCESSION: MSBNK-Eawag-EQ01150854
RECORD_TITLE: Hesperitin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0nmr-0910000000-e844fd85150de8c989aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0344 C3H5O- 1 57.0346 -2.44
63.0241 C5H3- 1 63.024 1.15
65.0033 C4HO- 1 65.0033 -0.2
80.0271 C5H4O- 1 80.0268 4.15
83.0139 C4H3O2- 1 83.0139 0.89
107.0139 C6H3O2- 1 107.0139 0.74
108.0217 C6H4O2- 1 108.0217 0.46
120.022 C7H4O2- 1 120.0217 3.04
123.0089 C6H3O3- 1 123.0088 0.79
124.0166 C6H4O3- 1 124.0166 -0.12
125.0241 C6H5O3- 1 125.0244 -2.55
134.0373 C8H6O2- 1 134.0373 -0.02
135.0455 C8H7O2- 1 135.0452 2.6
136.0166 C7H4O3- 1 136.0166 0.31
149.0606 C9H9O2- 1 149.0608 -1.49
151.0037 C7H3O4- 1 151.0037 0.29
152.0119 C7H4O4- 1 152.0115 2.42
158.0375 C10H6O2- 1 158.0373 1.16
160.0173 C9H4O3- 1 160.0166 4.29
164.0116 C8H4O4- 1 164.0115 0.59
172.0529 C11H8O2- 1 172.053 -0.58
174.0322 C10H6O3- 1 174.0322 -0.15
175.0403 C10H7O3- 1 175.0401 1.25
177.02 C9H5O4- 1 177.0193 3.56
186.0688 C12H10O2- 1 186.0686 1.16
187.0403 C11H7O3- 1 187.0401 1.45
188.0487 C11H8O3- 1 188.0479 4.13
198.0326 C12H6O3- 1 198.0322 1.55
199.0402 C12H7O3- 1 199.0401 0.56
200.0477 C12H8O3- 1 200.0479 -1.11
201.0195 C11H5O4- 1 201.0193 1.07
202.0269 C11H6O4- 1 202.0272 -1.19
213.0564 C13H9O3- 1 213.0557 3.01
214.0633 C13H10O3- 1 214.0635 -0.98
215.0351 C12H7O4- 1 215.035 0.35
216.0434 C12H8O4- 1 216.0428 2.55
217.0508 C12H9O4- 1 217.0506 0.93
224.0471 C14H8O3- 1 224.0479 -3.7
225.056 C14H9O3- 1 225.0557 1.28
227.0356 C13H7O4- 1 227.035 2.87
240.0426 C14H8O4- 1 240.0428 -0.78
241.0506 C14H9O4- 1 241.0506 -0.19
242.058 C14H10O4- 1 242.0585 -2.01
243.0301 C13H7O5- 1 243.0299 0.93
268.0381 C15H8O5- 1 268.0377 1.52
285.0402 C15H9O6- 1 285.0405 -1.01
286.0488 C15H10O6- 1 286.0483 1.73
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
57.0344 153716.1 10
63.0241 392608 27
65.0033 1912018.4 133
80.0271 730318.4 50
83.0139 1545943.2 107
107.0139 3536105 246
108.0217 5190016 361
120.022 293870.5 20
123.0089 170427.1 11
124.0166 506244.8 35
125.0241 728902.7 50
134.0373 5935127.5 413
135.0455 1354924.6 94
136.0166 9721340 677
149.0606 367720.5 25
151.0037 9635206 671
152.0119 492867.5 34
158.0375 928903.4 64
160.0173 180386 12
164.0116 14335930 999
172.0529 394283.6 27
174.0322 1570139.1 109
175.0403 271811.4 18
177.02 693358.2 48
186.0688 171579.5 11
187.0403 338673.2 23
188.0487 321139.7 22
198.0326 257702 17
199.0402 1645756.2 114
200.0477 1050136.8 73
201.0195 1455929.6 101
202.0269 465573.9 32
213.0564 541570.9 37
214.0633 974755.1 67
215.0351 604380.1 42
216.0434 341636.6 23
217.0508 187522.6 13
224.0471 231557.5 16
225.056 209854.9 14
227.0356 335484.8 23
240.0426 366950.4 25
241.0506 999127.1 69
242.058 1270606.2 88
243.0301 256182.6 17
268.0381 278501.6 19
285.0402 1754612.1 122
286.0488 259641 18
//
