ACCESSION: MSBNK-Eawag-EQ01152203
RECORD_TITLE: Eriodictyol; 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 11522

CH$NAME: Eriodictyol
CH$NAME: (+/-)-Eriodictyol
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.0633881
CH$SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
CH$IUPAC: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
CH$LINK: CHEBI 91645
CH$LINK: PUBCHEM CID:11095
CH$LINK: INCHIKEY SBHXYTNGIZCORC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10624

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-316
AC$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 5.359 min

MS$FOCUSED_ION: BASE_PEAK 289.0705
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0707
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$SPLASH: splash10-0w29-0900000000-6a64a18a667357a5daed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0078 C5H3O3+ 1 111.0077 1.37
  111.0444 C6H7O2+ 1 111.0441 3.15
  117.0333 C8H5O+ 1 117.0335 -1.26
  123.0439 C7H7O2+ 1 123.0441 -1.24
  135.044 C8H7O2+ 1 135.0441 -0.52
  139.0387 C7H7O3+ 1 139.039 -2.02
  145.0282 C9H5O2+ 1 145.0284 -1.18
  151.0386 C8H7O3+ 1 151.039 -2.31
  153.0182 C7H5O4+ 1 153.0182 0
  159.0443 C10H7O2+ 1 159.0441 1.22
  161.0597 C10H9O2+ 1 161.0597 0.1
  163.039 C9H7O3+ 1 163.039 0
  171.0282 C7H7O5+ 1 171.0288 -3.71
  179.0342 C9H7O4+ 1 179.0339 1.86
  187.0393 C11H7O3+ 1 187.039 1.82
  205.0488 C11H9O4+ 1 205.0495 -3.8
  247.0601 C13H11O5+ 1 247.0601 0.04
  271.0606 C15H11O5+ 1 271.0601 1.78
  289.0708 C15H13O6+ 1 289.0707 0.54
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  111.0078 1114036.6 43
  111.0444 195651.7 7
  117.0333 403991.6 15
  123.0439 898388.3 35
  135.044 1162331.9 45
  139.0387 526912.2 20
  145.0282 2507846.8 99
  151.0386 377819.5 14
  153.0182 25298532 999
  159.0443 271357.2 10
  161.0597 183839.3 7
  163.039 22613934 892
  171.0282 141180.9 5
  179.0342 1589848.8 62
  187.0393 803626.2 31
  205.0488 503179.4 19
  247.0601 218185 8
  271.0606 587583.7 23
  289.0708 4033180.2 159
//