ACCESSION: MSBNK-LCSB-LU080404
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 9217
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9215
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.852 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 1935523.25
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$SPLASH: splash10-0a4i-1590000000-a55bd106a0c55d408b2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.74
  67.0178 C4H3O+ 1 67.0178 0.09
  68.9971 C3HO2+ 1 68.9971 -0.19
  77.0387 C6H5+ 1 77.0386 1.53
  81.0335 C5H5O+ 1 81.0335 0.44
  83.0129 C4H3O2+ 1 83.0128 2.25
  91.0179 C6H3O+ 1 91.0178 1.09
  95.0492 C6H7O+ 1 95.0491 0.41
  97.0284 C5H5O2+ 1 97.0284 0.17
  103.0543 C8H7+ 1 103.0542 0.35
  105.0336 C7H5O+ 1 105.0335 0.73
  107.0127 C6H3O2+ 1 107.0128 -0.19
  109.0284 C6H5O2+ 1 109.0284 0.11
  111.0078 C5H3O3+ 1 111.0077 0.88
  115.0545 C9H7+ 1 115.0542 2.16
  125.0236 C6H5O3+ 1 125.0233 1.91
  127.039 C6H7O3+ 1 127.039 0.5
  129.0185 C5H5O4+ 1 129.0182 1.86
  129.0335 C9H5O+ 1 129.0335 0.22
  141.07 C11H9+ 1 141.0699 1.17
  143.034 C6H7O4+ 1 143.0339 0.49
  145.0647 C10H9O+ 1 145.0648 -0.51
  147.0441 C9H7O2+ 1 147.0441 0.32
  149.0237 C8H5O3+ 1 149.0233 2.26
  152.0621 C12H8+ 1 152.0621 0.49
  153.0183 C7H5O4+ 1 153.0182 0.44
  157.0649 C11H9O+ 1 157.0648 0.82
  167.0495 C12H7O+ 1 167.0491 2.05
  169.0648 C12H9O+ 1 169.0648 0.17
  171.0436 C11H7O2+ 1 171.0441 -2.42
  181.065 C13H9O+ 1 181.0648 1.07
  186.0676 C12H10O2+ 1 186.0675 0.4
  187.0755 C12H11O2+ 1 187.0754 0.59
  199.0753 C13H11O2+ 1 199.0754 -0.36
  209.0598 C14H9O2+ 1 209.0597 0.66
  213.0546 C13H9O3+ 1 213.0546 -0.27
  227.0704 C14H11O3+ 1 227.0703 0.53
  231.0653 C13H11O4+ 1 231.0652 0.34
  237.0551 C15H9O3+ 1 237.0546 2.17
  255.0653 C15H11O4+ 1 255.0652 0.28
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0387 3075.6 1
  67.0178 170209.4 102
  68.9971 90231.3 54
  77.0387 3064.1 1
  81.0335 2155.8 1
  83.0129 2181.7 1
  91.0179 7318.2 4
  95.0492 7006.2 4
  97.0284 4726.7 2
  103.0543 175965.2 105
  105.0336 63980.7 38
  107.0127 3088.5 1
  109.0284 6391.9 3
  111.0078 8617.5 5
  115.0545 4132.8 2
  125.0236 7712.1 4
  127.039 4284.4 2
  129.0185 22456.9 13
  129.0335 90290.8 54
  141.07 5768.4 3
  143.034 7139 4
  145.0647 2137.5 1
  147.0441 91833.1 55
  149.0237 3018.8 1
  152.0621 11668.7 7
  153.0183 542684.1 325
  157.0649 2718.9 1
  167.0495 2169.3 1
  169.0648 4358.3 2
  171.0436 19060.5 11
  181.065 17547.8 10
  186.0676 9519.5 5
  187.0755 30500 18
  199.0753 5918.2 3
  209.0598 64510.2 38
  213.0546 21752.4 13
  227.0704 5252.8 3
  231.0653 20658.3 12
  237.0551 10797.6 6
  255.0653 1663491.1 999
//