ACCESSION: MSBNK-Eawag-EQ01150856
RECORD_TITLE: Hesperitin; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0api-5900000000-1fd13c8b04d9793e3616
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0347 C3H5O- 1 57.0346 2.17
63.024 C5H3- 1 63.024 0.36
65.0033 C4HO- 1 65.0033 0.39
80.0268 C5H4O- 1 80.0268 0.53
83.0139 C4H3O2- 1 83.0139 0.07
96.0219 C5H4O2- 1 96.0217 2.1
107.0138 C6H3O2- 1 107.0139 -0.54
108.0217 C6H4O2- 1 108.0217 0.32
121.0296 C7H5O2- 1 121.0295 0.76
124.0169 C6H4O3- 1 124.0166 2.83
132.0218 C8H4O2- 1 132.0217 0.87
133.0295 C8H5O2- 1 133.0295 -0.38
134.0374 C8H6O2- 1 134.0373 0.67
135.0451 C8H7O2- 1 135.0452 -0.45
136.0165 C7H4O3- 1 136.0166 -0.59
143.0501 C10H7O- 1 143.0502 -1.2
151.0041 C7H3O4- 1 151.0037 2.62
158.038 C10H6O2- 1 158.0373 4.25
164.0116 C8H4O4- 1 164.0115 0.87
165.019 C8H5O4- 1 165.0193 -1.99
171.0453 C11H7O2- 1 171.0452 1.01
173.0246 C10H5O3- 1 173.0244 0.98
174.0324 C10H6O3- 1 174.0322 0.99
175.0406 C10H7O3- 1 175.0401 2.91
185.0612 C12H9O2- 1 185.0608 2.39
187.0401 C11H7O3- 1 187.0401 0.15
198.0322 C12H6O3- 1 198.0322 -0.3
199.0403 C12H7O3- 1 199.0401 1.25
201.0194 C11H5O4- 1 201.0193 0.46
215.0352 C12H7O4- 1 215.035 1.2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
57.0347 278473.1 31
63.024 2109109.5 239
65.0033 6768865 767
80.0268 3717176.2 421
83.0139 2599237.2 294
96.0219 357103.4 40
107.0138 2343130.8 265
108.0217 8814005 999
121.0296 265105.1 30
124.0169 270284.8 30
132.0218 277786.1 31
133.0295 776396.8 87
134.0374 2434988.2 275
135.0451 2846587.8 322
136.0165 2275890 257
143.0501 206275.1 23
151.0041 961055.6 108
158.038 247860.1 28
164.0116 412664.2 46
165.019 146966.5 16
171.0453 361912.9 41
173.0246 245337 27
174.0324 169097.8 19
175.0406 385815.5 43
185.0612 224794.1 25
187.0401 213372.8 24
198.0322 240102.4 27
199.0403 455071.4 51
201.0194 194468.7 22
215.0352 139935.4 15
//
