ACCESSION: MSBNK-Eawag-EQ01150804
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$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: splash10-0udi-0900000000-661fd07f9404369e5069
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0178 C4H3O+ 1 67.0178 -1.19
68.9972 C3HO2+ 1 68.9971 1.75
69.0333 C4H5O+ 1 69.0335 -2.47
89.0386 C7H5+ 1 89.0386 -0.29
91.0538 C7H7+ 1 91.0542 -4.49
93.0332 C6H5O+ 1 93.0335 -3.36
106.041 C7H6O+ 1 106.0413 -2.58
111.0077 C5H3O3+ 1 111.0077 0.2
117.0334 C8H5O+ 1 117.0335 -0.41
123.0443 C7H7O2+ 1 123.0441 1.86
125.0594 C7H9O2+ 1 125.0597 -2.4
134.0364 C8H6O2+ 1 134.0362 1.62
135.0444 C8H7O2+ 1 135.0441 2.31
137.0595 C8H9O2+ 1 137.0597 -1.47
145.0283 C9H5O2+ 1 145.0284 -0.45
149.0596 C9H9O2+ 1 149.0597 -0.58
151.0386 C8H7O3+ 1 151.039 -2.51
151.0755 C9H11O2+ 1 151.0754 0.87
153.0182 C7H5O4+ 1 153.0182 -0.5
162.0313 C9H6O3+ 1 162.0311 1.11
163.0389 C9H7O3+ 1 163.039 -0.19
166.0264 C8H6O4+ 1 166.0261 1.84
177.0546 C10H9O3+ 1 177.0546 -0.09
179.0337 C9H7O4+ 1 179.0339 -1.29
201.0542 C12H9O3+ 1 201.0546 -1.9
219.0655 C12H11O4+ 1 219.0652 1.45
270.0523 C15H10O5+ 1 270.0523 0.02
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
67.0178 711688.5 24
68.9972 400459.4 13
69.0333 267914.4 9
89.0386 1545625.6 53
91.0538 138141.3 4
93.0332 544104 18
106.041 137188.4 4
111.0077 327836.3 11
117.0334 4149189.5 144
123.0443 626752.9 21
125.0594 400685.2 13
134.0364 636100.6 22
135.0444 406484.2 14
137.0595 1169930.4 40
145.0283 4158766 144
149.0596 3389562.2 117
151.0386 314307.8 10
151.0755 151702.1 5
153.0182 28703782 999
162.0313 273361.9 9
163.0389 1899005.2 66
166.0264 133933 4
177.0546 7521499 261
179.0337 1114782.4 38
201.0542 126559.3 4
219.0655 136792.9 4
270.0523 179988 6
//
