ACCESSION: MSBNK-Eawag-EQ01150857
RECORD_TITLE: Hesperitin; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0159-9300000000-9d62c24ec3efb19a98c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0347 C3H5O- 1 57.0346 1.5
  63.024 C5H3- 1 63.024 -0.36
  65.0033 C4HO- 1 65.0033 0.51
  80.0268 C5H4O- 1 80.0268 0.05
  83.0139 C4H3O2- 1 83.0139 0.52
  96.0219 C5H4O2- 1 96.0217 2.74
  107.014 C6H3O2- 1 107.0139 1.67
  108.0216 C6H4O2- 1 108.0217 -0.67
  132.0217 C8H4O2- 1 132.0217 0.29
  133.0299 C8H5O2- 1 133.0295 3.06
  134.0372 C8H6O2- 1 134.0373 -0.7
  135.0453 C8H7O2- 1 135.0452 1.25
  143.0505 C10H7O- 1 143.0502 2
  145.0298 C9H5O2- 1 145.0295 2.28
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0347 203589.4 28
  63.024 2076691.2 294
  65.0033 7050107 999
  80.0268 2387358.8 338
  83.0139 1156089.5 163
  96.0219 161593.5 22
  107.014 364417 51
  108.0216 1591030.1 225
  132.0217 325356.4 46
  133.0299 727104.3 103
  134.0372 972950 137
  135.0453 1362196.1 193
  143.0505 273572.2 38
  145.0298 135296.4 19
//