ACCESSION: MSBNK-LCSB-LU080454
RECORD_TITLE: Chrysin; LC-ESI-QFT; MS2; CE: 60; 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 4423
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4419
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 55510573.08496
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: splash10-0j4l-6930000000-9004c884befdc0d8c315
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.66
62.0162 C5H2- 1 62.0162 -0.18
63.024 C5H3- 1 63.024 -0.25
63.9955 C4O- 1 63.9955 0.88
65.0033 C4HO- 1 65.0033 -0.22
67.0189 C4H3O- 1 67.0189 -0.64
68.998 C3HO2- 1 68.9982 -2.25
69.0346 C4H5O- 1 69.0346 -0.06
77.0033 C5HO- 1 77.0033 -0.05
79.019 C5H3O- 1 79.0189 0.37
83.0139 C4H3O2- 1 83.0139 0.39
89.0033 C6HO- 1 89.0033 0.15
91.019 C6H3O- 1 91.0189 0.78
101.0397 C8H5- 1 101.0397 0.26
103.0189 C7H3O- 1 103.0189 -0.49
104.0268 C7H4O- 1 104.0268 -0.12
107.0139 C6H3O2- 1 107.0139 0.09
115.0553 C9H7- 1 115.0553 -0.3
117.0347 C8H5O- 1 117.0346 1.1
119.0502 C8H7O- 1 119.0502 -0.18
121.0295 C7H5O2- 1 121.0295 -0.42
127.0553 C10H7- 1 127.0553 0.05
129.0346 C9H5O- 1 129.0346 -0.18
129.0712 C10H9- 1 129.071 1.41
131.0139 C8H3O2- 1 131.0139 0.53
135.0088 C7H3O3- 1 135.0088 0.24
139.0553 C11H7- 1 139.0553 -0.09
141.0345 C10H5O- 1 141.0346 -0.63
141.0712 C11H9- 1 141.071 1.47
143.0502 C10H7O- 1 143.0502 -0.05
145.0295 C9H5O2- 1 145.0295 -0.26
148.0166 C8H4O3- 1 148.0166 0.28
151.0037 C7H3O4- 1 151.0037 -0.11
151.055 C12H7- 1 151.0553 -2.17
152.0632 C12H8- 1 152.0631 0.07
153.0709 C12H9- 1 153.071 -0.31
155.0503 C11H7O- 1 155.0502 0.08
157.0658 C11H9O- 1 157.0659 -0.47
165.0709 C13H9- 1 165.071 -0.25
167.0502 C12H7O- 1 167.0502 -0.07
169.0294 C11H5O2- 1 169.0295 -0.42
169.0657 C12H9O- 1 169.0659 -1.2
175.004 C9H3O4- 1 175.0037 1.99
180.0581 C13H8O- 1 180.0581 0.1
181.0659 C13H9O- 1 181.0659 0.2
183.045 C12H7O2- 1 183.0452 -0.88
185.0608 C12H9O2- 1 185.0608 -0.17
187.0399 C11H7O3- 1 187.0401 -0.91
191.0508 C14H7O- 1 191.0502 2.99
195.0453 C13H7O2- 1 195.0452 1
197.0608 C13H9O2- 1 197.0608 0.16
208.0531 C14H8O2- 1 208.053 0.51
209.0608 C14H9O2- 1 209.0608 0.01
211.04 C13H7O3- 1 211.0401 -0.22
224.0484 C14H8O3- 1 224.0479 2.4
225.0558 C14H9O3- 1 225.0557 0.36
253.0507 C15H9O4- 1 253.0506 0.11
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
55.0189 16344.5 2
62.0162 10319 1
63.024 5777406 999
63.9955 7221.6 1
65.0033 2488858.8 430
67.0189 15876.2 2
68.998 6820.3 1
69.0346 8267.5 1
77.0033 7545 1
79.019 155134.6 26
83.0139 197571.5 34
89.0033 435955.8 75
91.019 11418.4 1
101.0397 572466 98
103.0189 8219.8 1
104.0268 16480.3 2
107.0139 1852676 320
115.0553 313678.4 54
117.0347 81181.2 14
119.0502 1226423.9 212
121.0295 117029.4 20
127.0553 26796.1 4
129.0346 12503.3 2
129.0712 7589.7 1
131.0139 19260.9 3
135.0088 16420.9 2
139.0553 268242.5 46
141.0345 27159.1 4
141.0712 46259.6 7
143.0502 3508455.5 606
145.0295 1397653.4 241
148.0166 106342.8 18
151.0037 478663.4 82
151.055 35438 6
152.0632 96182.7 16
153.0709 148496.1 25
155.0503 213942.2 36
157.0658 108193 18
165.0709 574379.4 99
167.0502 538899.4 93
169.0294 18419 3
169.0657 50700.4 8
175.004 14206.2 2
180.0581 370409 64
181.0659 621129.6 107
183.045 170985.1 29
185.0608 399577.3 69
187.0399 77417.9 13
191.0508 17032 2
195.0453 23040.5 3
197.0608 122227.4 21
208.0531 169258.7 29
209.0608 942853.6 163
211.04 297968.8 51
224.0484 24912.9 4
225.0558 110454.6 19
253.0507 3819389.8 660
//
