ACCESSION: MSBNK-LCSB-LU029855
RECORD_TITLE: Quercetin; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 298
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4011
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4010
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Quercetin
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10O7
CH$EXACT_MASS: 302.0427
CH$SMILES: OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: CAS
117-39-5
CH$LINK: CHEBI
16243
CH$LINK: KEGG
C00389
CH$LINK: LIPIDMAPS
LMPK12110004
CH$LINK: PUBCHEM
CID:5280343
CH$LINK: INCHIKEY
REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444051
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.510 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0354
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1601436.882324
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-02t9-9500000000-e5679ab8a87cbe99ab1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.024 C5H3- 1 63.024 -0.11
65.0033 C4HO- 1 65.0033 0.04
83.0139 C4H3O2- 1 83.0139 0.23
93.0346 C6H5O- 1 93.0346 0.34
95.0139 C5H3O2- 1 95.0139 0.52
107.0138 C6H3O2- 1 107.0139 -0.03
108.0217 C6H4O2- 1 108.0217 0.42
109.0295 C6H5O2- 1 109.0295 0.17
117.0344 C8H5O- 1 117.0346 -1.81
121.0295 C7H5O2- 1 121.0295 0.02
133.0297 C8H5O2- 1 133.0295 1.41
135.0453 C8H7O2- 1 135.0452 1.1
137.0241 C7H5O3- 1 137.0244 -2.26
139.0402 C7H7O3- 1 139.0401 0.67
145.0297 C9H5O2- 1 145.0295 1.53
147.0087 C8H3O3- 1 147.0088 -0.16
147.0449 C9H7O2- 1 147.0452 -1.57
148.0164 C8H4O3- 1 148.0166 -1.27
149.0244 C8H5O3- 1 149.0244 0.19
151.0037 C7H3O4- 1 151.0037 0.28
159.0451 C10H7O2- 1 159.0452 -0.2
161.0244 C9H5O3- 1 161.0244 -0.21
162.0322 C9H6O3- 1 162.0322 -0.1
163.0041 C8H3O4- 1 163.0037 2.41
164.0114 C8H4O4- 1 164.0115 -0.48
169.0138 C7H5O5- 1 169.0142 -2.76
175.04 C10H7O3- 1 175.0401 -0.67
183.0449 C12H7O2- 1 183.0452 -1.39
199.0398 C12H7O3- 1 199.0401 -1.23
211.0402 C13H7O3- 1 211.0401 0.43
243.029 C13H7O5- 1 243.0299 -3.88
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
63.024 113308.3 570
65.0033 198442.5 999
83.0139 75430.9 379
93.0346 66496.8 334
95.0139 6762.2 34
107.0138 78128.4 393
108.0217 5561.7 27
109.0295 16426.1 82
117.0344 3851.4 19
121.0295 63433.7 319
133.0297 5797.9 29
135.0453 2839 14
137.0241 1987.2 10
139.0402 14862.4 74
145.0297 3573.1 17
147.0087 2398.3 12
147.0449 2212.6 11
148.0164 3321.1 16
149.0244 6029.8 30
151.0037 35084.6 176
159.0451 3830.3 19
161.0244 10183.1 51
162.0322 2048.6 10
163.0041 2285.3 11
164.0114 3152.6 15
169.0138 3287.8 16
175.04 3068.5 15
183.0449 4096 20
199.0398 2418.1 12
211.0402 2146 10
243.029 2032.5 10
//
