ACCESSION: MSBNK-Eawag-EQ01150852
RECORD_TITLE: Hesperitin; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0udi-0149000000-2657f9454ef83e9aba49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0137 C4H3O2- 1 83.0139 -1.86
125.0244 C6H5O3- 1 125.0244 -0.1
134.0373 C8H6O2- 1 134.0373 0.1
149.0611 C9H9O2- 1 149.0608 1.88
151.0038 C7H3O4- 1 151.0037 0.8
158.0379 C10H6O2- 1 158.0373 3.48
164.0117 C8H4O4- 1 164.0115 0.96
173.0608 C11H9O2- 1 173.0608 -0.12
174.0319 C10H6O3- 1 174.0322 -1.82
199.0401 C12H7O3- 1 199.0401 0.25
200.0482 C12H8O3- 1 200.0479 1.56
201.0193 C11H5O4- 1 201.0193 -0.22
215.0716 C13H11O3- 1 215.0714 1.3
216.0429 C12H8O4- 1 216.0428 0.57
227.0346 C13H7O4- 1 227.035 -1.7
230.0587 C13H10O4- 1 230.0585 1.15
233.0825 C13H13O4- 1 233.0819 2.54
240.0439 C14H8O4- 1 240.0428 4.37
242.0586 C14H10O4- 1 242.0585 0.57
257.0819 C15H13O4- 1 257.0819 -0.27
258.0533 C14H10O5- 1 258.0534 -0.29
259.0613 C14H11O5- 1 259.0612 0.37
283.0615 C16H11O5- 1 283.0612 1.09
286.0484 C15H10O6- 1 286.0483 0.34
301.0719 C16H13O6- 1 301.0718 0.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
83.0137 147235.1 2
125.0244 3134800 53
134.0373 213632 3
149.0611 654154.2 11
151.0038 2148776 36
158.0379 164239.2 2
164.0117 3643362.5 61
173.0608 540265.1 9
174.0319 988685.9 16
199.0401 1274355.5 21
200.0482 328312.4 5
201.0193 950526.5 16
215.0716 533108.5 9
216.0429 188080.1 3
227.0346 323558.4 5
230.0587 207572.2 3
233.0825 516718.7 8
240.0439 307783 5
242.0586 4433927.5 75
257.0819 3930105.8 66
258.0533 1784114.4 30
259.0613 142505.6 2
283.0615 1944627.1 33
286.0484 10948207 186
301.0719 58765004 999
//
