ACCESSION: MSBNK-LCSB-LU080403
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 9251
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9249
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 POSITIVE
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 17.852 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2432257.34375
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$SPLASH: splash10-0a4i-0090000000-7c46a31a7bef485a9513
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0178 C4H3O+ 1 67.0178 -0.48
  68.9971 C3HO2+ 1 68.9971 0.58
  103.0543 C8H7+ 1 103.0542 0.28
  105.0336 C7H5O+ 1 105.0335 0.58
  129.0335 C9H5O+ 1 129.0335 -0.25
  147.0441 C9H7O2+ 1 147.0441 0.22
  153.0183 C7H5O4+ 1 153.0182 0.54
  187.0756 C12H11O2+ 1 187.0754 1.08
  209.0597 C14H9O2+ 1 209.0597 -0.07
  213.0546 C13H9O3+ 1 213.0546 -0.13
  231.0652 C13H11O4+ 1 231.0652 0.14
  255.0653 C15H11O4+ 1 255.0652 0.52
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  67.0178 13073.1 4
  68.9971 5692.8 1
  103.0543 16950.7 5
  105.0336 9747.9 3
  129.0335 17784.1 5
  147.0441 14146.2 4
  153.0183 87279.1 28
  187.0756 9983 3
  209.0597 17286.6 5
  213.0546 5508.3 1
  231.0652 12897.1 4
  255.0653 3026467.8 999
//