ACCESSION: MSBNK-LCSB-LU080453
RECORD_TITLE: Chrysin; LC-ESI-QFT; MS2; CE: 45; 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 4462
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4458
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 56421351.60352
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$SPLASH: splash10-0udi-1390000000-960bc36bfe59d93b7f21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -0.43
  65.0033 C4HO- 1 65.0033 -0.57
  79.019 C5H3O- 1 79.0189 0.47
  83.0138 C4H3O2- 1 83.0139 -0.71
  89.0033 C6HO- 1 89.0033 -0.02
  101.0397 C8H5- 1 101.0397 0.03
  107.0138 C6H3O2- 1 107.0139 -0.05
  115.0552 C9H7- 1 115.0553 -1.23
  117.0345 C8H5O- 1 117.0346 -0.99
  119.0502 C8H7O- 1 119.0502 -0.63
  121.0295 C7H5O2- 1 121.0295 -0.11
  131.0139 C8H3O2- 1 131.0139 0.18
  139.0554 C11H7- 1 139.0553 0.24
  141.071 C11H9- 1 141.071 -0.04
  143.0502 C10H7O- 1 143.0502 -0.37
  145.0295 C9H5O2- 1 145.0295 -0.26
  148.0166 C8H4O3- 1 148.0166 0.07
  151.0037 C7H3O4- 1 151.0037 -0.01
  152.0631 C12H8- 1 152.0631 -0.33
  153.071 C12H9- 1 153.071 0.39
  155.0503 C11H7O- 1 155.0502 0.18
  157.0659 C11H9O- 1 157.0659 0.31
  165.0709 C13H9- 1 165.071 -0.35
  167.0502 C12H7O- 1 167.0502 -0.34
  169.0659 C12H9O- 1 169.0659 0.25
  180.0581 C13H8O- 1 180.0581 0.1
  181.066 C13H9O- 1 181.0659 0.37
  183.0451 C12H7O2- 1 183.0452 -0.05
  185.0608 C12H9O2- 1 185.0608 -0.01
  187.04 C11H7O3- 1 187.0401 -0.34
  197.0607 C13H9O2- 1 197.0608 -0.77
  208.0531 C14H8O2- 1 208.053 0.73
  209.0608 C14H9O2- 1 209.0608 -0.14
  211.0401 C13H7O3- 1 211.0401 -0.07
  224.048 C14H8O3- 1 224.0479 0.56
  225.0558 C14H9O3- 1 225.0557 0.23
  253.0506 C15H9O4- 1 253.0506 -0.25
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  63.024 1726788.2 95
  65.0033 721814.3 39
  79.019 49049.7 2
  83.0138 48972.2 2
  89.0033 167011.5 9
  101.0397 101678.7 5
  107.0138 1251230.8 68
  115.0552 55673 3
  117.0345 26274.3 1
  119.0502 244892.6 13
  121.0295 90519.5 4
  131.0139 18335.6 1
  139.0554 94255.8 5
  141.071 36566.3 2
  143.0502 1515714.6 83
  145.0295 603610.2 33
  148.0166 93007.3 5
  151.0037 423544.5 23
  152.0631 24093.1 1
  153.071 92684.8 5
  155.0503 71706.4 3
  157.0659 72511.4 3
  165.0709 420940.8 23
  167.0502 303044.9 16
  169.0659 25417.8 1
  180.0581 388831.5 21
  181.066 621313.8 34
  183.0451 147512.2 8
  185.0608 508638 27
  187.04 137308.8 7
  197.0607 91336.8 5
  208.0531 115701.7 6
  209.0608 1876972.9 103
  211.0401 455331.9 25
  224.048 20681.5 1
  225.0558 207663 11
  253.0506 18153898 999
//