ACCESSION: MSBNK-LCSB-LU080456
RECORD_TITLE: Chrysin; LC-ESI-QFT; MS2; CE: 90; 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 804
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4472
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4469
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Chrysin
CH$NAME: 5,7-dihydroxy-2-phenylchromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.0579
CH$SMILES: OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
CH$LINK: CAS
480-40-0
CH$LINK: CHEBI
75095
CH$LINK: KEGG
C10028
CH$LINK: LIPIDMAPS
LMPK12110189
CH$LINK: PUBCHEM
CID:5281607
CH$LINK: INCHIKEY
RTIXKCRFFJGDFG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444926
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17.836 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 253.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 60484123.375
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: splash10-03xr-9400000000-02320d77aa9012c3af29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.94
61.0084 C5H- 1 61.0084 0.08
62.0162 C5H2- 1 62.0162 0.56
63.024 C5H3- 1 63.024 -0.07
63.9955 C4O- 1 63.9955 -0.19
65.0033 C4HO- 1 65.0033 -0.1
67.0189 C4H3O- 1 67.0189 -0.3
68.9982 C3HO2- 1 68.9982 -0.6
77.0033 C5HO- 1 77.0033 -0.25
79.0189 C5H3O- 1 79.0189 -0.11
83.0139 C4H3O2- 1 83.0139 0.58
89.0033 C6HO- 1 89.0033 0.32
95.014 C5H3O2- 1 95.0139 1.67
101.0397 C8H5- 1 101.0397 0.33
103.0189 C7H3O- 1 103.0189 -0.78
104.0268 C7H4O- 1 104.0268 -0.05
107.0139 C6H3O2- 1 107.0139 0.16
115.0553 C9H7- 1 115.0553 -0.23
117.0347 C8H5O- 1 117.0346 0.97
119.0502 C8H7O- 1 119.0502 -0.05
121.0297 C7H5O2- 1 121.0295 1.53
125.0396 C10H5- 1 125.0397 -0.5
127.0554 C10H7- 1 127.0553 0.23
129.0343 C9H5O- 1 129.0346 -1.95
129.0704 C10H9- 1 129.071 -4.26
135.009 C7H3O3- 1 135.0088 1.49
138.0475 C11H6- 1 138.0475 -0.11
139.0553 C11H7- 1 139.0553 -0.09
141.0346 C10H5O- 1 141.0346 -0.2
141.0711 C11H9- 1 141.071 0.61
143.0502 C10H7O- 1 143.0502 -0.05
145.0295 C9H5O2- 1 145.0295 0.05
148.0168 C8H4O3- 1 148.0166 1.31
151.0039 C7H3O4- 1 151.0037 1.41
151.0548 C12H7- 1 151.0553 -3.58
152.0633 C12H8- 1 152.0631 1.08
153.0709 C12H9- 1 153.071 -0.71
155.0503 C11H7O- 1 155.0502 0.18
157.0661 C11H9O- 1 157.0659 1.28
165.0709 C13H9- 1 165.071 -0.62
167.0502 C12H7O- 1 167.0502 -0.07
169.0296 C11H5O2- 1 169.0295 0.66
169.0661 C12H9O- 1 169.0659 1.06
180.0579 C13H8O- 1 180.0581 -1.17
181.066 C13H9O- 1 181.0659 0.37
183.0447 C12H7O2- 1 183.0452 -2.63
208.0534 C14H8O2- 1 208.053 1.83
253.0512 C15H9O4- 1 253.0506 2.34
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
55.0189 29242.4 4
61.0084 23916.8 4
62.0162 11011.4 1
63.024 5862031.5 999
63.9955 60277.5 10
65.0033 4149013.5 707
67.0189 24111.2 4
68.9982 18394.5 3
77.0033 21014.8 3
79.0189 168611.8 28
83.0139 170223 29
89.0033 382968.9 65
95.014 12401.1 2
101.0397 1037727.4 176
103.0189 7115.6 1
104.0268 8962 1
107.0139 401249.1 68
115.0553 406494.4 69
117.0347 104589.9 17
119.0502 954510 162
121.0297 11316.4 1
125.0396 19933.7 3
127.0554 18108.3 3
129.0343 8238 1
129.0704 8171.2 1
135.009 7253.2 1
138.0475 22272.4 3
139.0553 97814.8 16
141.0346 25011.9 4
141.0711 25871.8 4
143.0502 843044.2 143
145.0295 722320.1 123
148.0168 8061.3 1
151.0039 26495.1 4
151.0548 7765.1 1
152.0633 7542 1
153.0709 13293.7 2
155.0503 61883.2 10
157.0661 15844.8 2
165.0709 41940.1 7
167.0502 98934.6 16
169.0296 10792.2 1
169.0661 19023.9 3
180.0579 17430.6 2
181.066 28044.8 4
183.0447 8993.8 1
208.0534 17747.8 3
253.0512 14714.9 2
//
