ACCESSION: MSBNK-Eawag-EQ01150802
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$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 6.321 min

MS$FOCUSED_ION: BASE_PEAK 303.086
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0863
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$SPLASH: splash10-0ufr-0907000000-1679a96c05b8d52b0b7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0078 C5H3O3+ 1 111.0077 1.16
  137.0597 C8H9O2+ 1 137.0597 -0.14
  145.0282 C9H5O2+ 1 145.0284 -1.18
  151.0387 C8H7O3+ 1 151.039 -2.11
  151.0751 C9H11O2+ 1 151.0754 -1.46
  153.0182 C7H5O4+ 1 153.0182 -0.5
  171.029 C7H7O5+ 1 171.0288 1.1
  175.0756 C11H11O2+ 1 175.0754 1.23
  177.0546 C10H9O3+ 1 177.0546 -0.26
  179.0339 C9H7O4+ 1 179.0339 -0.02
  201.0542 C12H9O3+ 1 201.0546 -2.05
  219.0657 C12H11O4+ 1 219.0652 2.28
  261.0758 C14H13O5+ 1 261.0757 0.09
  285.0758 C16H13O5+ 1 285.0757 0.04
  303.0862 C16H15O6+ 1 303.0863 -0.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  111.0078 310931.2 10
  137.0597 357545.5 12
  145.0282 234480.2 8
  151.0387 185624.5 6
  151.0751 526206.8 18
  153.0182 9471465 332
  171.029 143948.1 5
  175.0756 164264 5
  177.0546 20745026 729
  179.0339 3453628.2 121
  201.0542 462200.2 16
  219.0657 276937.1 9
  261.0758 349084.6 12
  285.0758 1050779 36
  303.0862 28417322 999
//