ACCESSION: MSBNK-LCSB-LU080405
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 9241
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9239
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.852 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 2938773.0625
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$SPLASH: splash10-0uxr-3920000000-0a5e8feacfe8be02ca13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.01
  67.0178 C4H3O+ 1 67.0178 -0.82
  68.997 C3HO2+ 1 68.9971 -1.08
  77.0384 C6H5+ 1 77.0386 -1.94
  81.0334 C5H5O+ 1 81.0335 -0.79
  83.0127 C4H3O2+ 1 83.0128 -0.97
  91.0178 C6H3O+ 1 91.0178 -0.34
  95.0491 C6H7O+ 1 95.0491 -0.4
  97.0284 C5H5O2+ 1 97.0284 -0.54
  103.0542 C8H7+ 1 103.0542 -0.32
  105.0335 C7H5O+ 1 105.0335 -0.07
  107.0127 C6H3O2+ 1 107.0128 -0.9
  109.0284 C6H5O2+ 1 109.0284 -0.1
  111.0077 C5H3O3+ 1 111.0077 -0.08
  115.0541 C9H7+ 1 115.0542 -0.69
  125.0234 C6H5O3+ 1 125.0233 0.99
  127.0391 C6H7O3+ 1 127.039 0.86
  129.0183 C5H5O4+ 1 129.0182 0.68
  129.0335 C9H5O+ 1 129.0335 -0.25
  141.0698 C11H9+ 1 141.0699 -0.78
  143.0339 C6H7O4+ 1 143.0339 -0.04
  145.0651 C10H9O+ 1 145.0648 2.12
  147.044 C9H7O2+ 1 147.0441 -0.2
  149.0232 C8H5O3+ 1 149.0233 -1.12
  152.0621 C12H8+ 1 152.0621 0.08
  153.0182 C7H5O4+ 1 153.0182 -0.06
  157.0649 C11H9O+ 1 157.0648 0.53
  167.0491 C12H7O+ 1 167.0491 -0.24
  169.0644 C12H9O+ 1 169.0648 -2.18
  171.0429 C11H7O2+ 1 171.0441 -6.88
  181.0647 C13H9O+ 1 181.0648 -0.27
  186.0677 C12H10O2+ 1 186.0675 1.06
  187.0756 C12H11O2+ 1 187.0754 1.57
  199.0753 C13H11O2+ 1 199.0754 -0.51
  209.0596 C14H9O2+ 1 209.0597 -0.43
  213.0542 C13H9O3+ 1 213.0546 -1.85
  227.0701 C14H11O3+ 1 227.0703 -0.68
  231.065 C13H11O4+ 1 231.0652 -0.72
  237.0549 C15H9O3+ 1 237.0546 1.14
  255.0651 C15H11O4+ 1 255.0652 -0.43
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0386 16036.3 25
  67.0178 292995.6 464
  68.997 284298.5 450
  77.0384 3051 4
  81.0334 18840.7 29
  83.0127 7207 11
  91.0178 19839.6 31
  95.0491 48278 76
  97.0284 24492.4 38
  103.0542 398139.1 630
  105.0335 139385.2 220
  107.0127 7730.4 12
  109.0284 6458.9 10
  111.0077 21350.4 33
  115.0541 14561 23
  125.0234 17676.3 28
  127.0391 8223 13
  129.0183 26647.3 42
  129.0335 162141 256
  141.0698 13987.7 22
  143.0339 6112.6 9
  145.0651 2761.9 4
  147.044 98467.1 156
  149.0232 2317.3 3
  152.0621 77543 122
  153.0182 630521.4 999
  157.0649 4410.8 6
  167.0491 6517.8 10
  169.0644 12153.7 19
  171.0429 14840.8 23
  181.0647 38272 60
  186.0677 12520.1 19
  187.0756 19072.7 30
  199.0753 3747.3 5
  209.0596 46479.6 73
  213.0542 20348.4 32
  227.0701 4706.6 7
  231.065 5651.7 8
  237.0549 11438.3 18
  255.0651 386502.4 612
//