ACCESSION: MSBNK-LCSB-LU080455
RECORD_TITLE: Chrysin; 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 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 4441
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4440
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 56207118.38574
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-9700000000-c10881b98c93e28310b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.94
61.0084 C5H- 1 61.0084 1.08
63.024 C5H3- 1 63.024 -0.19
63.9955 C4O- 1 63.9955 0.52
65.0033 C4HO- 1 65.0033 -0.1
67.0189 C4H3O- 1 67.0189 -0.3
68.9982 C3HO2- 1 68.9982 -0.6
77.0032 C5HO- 1 77.0033 -0.84
79.019 C5H3O- 1 79.0189 0.27
83.0139 C4H3O2- 1 83.0139 0.49
89.0033 C6HO- 1 89.0033 0.23
91.0188 C6H3O- 1 91.0189 -1.23
95.0141 C5H3O2- 1 95.0139 2.47
101.0397 C8H5- 1 101.0397 0.18
103.0191 C7H3O- 1 103.0189 1.29
104.0268 C7H4O- 1 104.0268 0.32
107.0139 C6H3O2- 1 107.0139 0.16
115.0553 C9H7- 1 115.0553 -0.03
117.0346 C8H5O- 1 117.0346 -0.2
119.0502 C8H7O- 1 119.0502 -0.12
121.0296 C7H5O2- 1 121.0295 0.9
125.0395 C10H5- 1 125.0397 -1.17
127.0554 C10H7- 1 127.0553 0.71
129.0343 C9H5O- 1 129.0346 -2.54
129.0709 C10H9- 1 129.071 -0.95
131.0136 C8H3O2- 1 131.0139 -1.68
135.0086 C7H3O3- 1 135.0088 -1.11
138.0475 C11H6- 1 138.0475 -0.11
139.0554 C11H7- 1 139.0553 0.35
141.0345 C10H5O- 1 141.0346 -0.42
141.0709 C11H9- 1 141.071 -0.37
143.0502 C10H7O- 1 143.0502 -0.05
145.0295 C9H5O2- 1 145.0295 -0.16
148.0168 C8H4O3- 1 148.0166 1.21
151.0036 C7H3O4- 1 151.0037 -0.31
151.0554 C12H7- 1 151.0553 0.66
152.0632 C12H8- 1 152.0631 0.17
153.071 C12H9- 1 153.071 0.29
155.0503 C11H7O- 1 155.0502 0.18
157.0658 C11H9O- 1 157.0659 -0.27
165.0709 C13H9- 1 165.071 -0.16
167.0502 C12H7O- 1 167.0502 0.03
169.0298 C11H5O2- 1 169.0295 1.74
169.0661 C12H9O- 1 169.0659 1.15
180.0583 C13H8O- 1 180.0581 1.2
181.0659 C13H9O- 1 181.0659 0.12
183.0449 C12H7O2- 1 183.0452 -1.38
185.0608 C12H9O2- 1 185.0608 0.07
187.0404 C11H7O3- 1 187.0401 1.62
191.0503 C14H7O- 1 191.0502 0.28
195.0448 C13H7O2- 1 195.0452 -1.59
197.0609 C13H9O2- 1 197.0608 0.47
208.053 C14H8O2- 1 208.053 0.14
209.0607 C14H9O2- 1 209.0608 -0.43
211.04 C13H7O3- 1 211.0401 -0.36
224.0491 C14H8O3- 1 224.0479 5.6
225.0553 C14H9O3- 1 225.0557 -2.08
253.0506 C15H9O4- 1 253.0506 -0.07
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
55.0189 29968.3 4
61.0084 14380.2 2
63.024 7099147 999
63.9955 30297 4
65.0033 3670392.8 516
67.0189 18606.4 2
68.9982 21933.3 3
77.0032 14720.6 2
79.019 204119.6 28
83.0139 266413 37
89.0033 465186 65
91.0188 8158.1 1
95.0141 10561.1 1
101.0397 1027866.4 144
103.0191 13163.4 1
104.0268 15859.8 2
107.0139 1020366.9 143
115.0553 447994.9 63
117.0346 113399.4 15
119.0502 1593214.8 224
121.0296 52177.5 7
125.0395 10251.9 1
127.0554 34044.1 4
129.0343 7803.9 1
129.0709 10308.4 1
131.0136 9943.5 1
135.0086 12784.3 1
138.0475 14079.8 1
139.0554 233049.6 32
141.0345 31883 4
141.0709 44743.4 6
143.0502 2448135.8 344
145.0295 1330449.1 187
148.0168 39808.4 5
151.0036 177425.4 24
151.0554 17489.1 2
152.0632 43397.1 6
153.071 57716.9 8
155.0503 169653.7 23
157.0658 59976.7 8
165.0709 239880.1 33
167.0502 297103 41
169.0298 8704.9 1
169.0661 50346.4 7
180.0583 105136.5 14
181.0659 180336.5 25
183.0449 37651.4 5
185.0608 82242.3 11
187.0404 10547.6 1
191.0503 8398.2 1
195.0448 17416.7 2
197.0609 39399.5 5
208.053 63305.8 8
209.0607 129596.3 18
211.04 58857.9 8
224.0491 7315.4 1
225.0553 22812.8 3
253.0506 310392.6 43
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