MassBank Record: UF416304



 Daidzein; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF416304
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4163

CH$NAME: Daidzein CH$NAME: 7-Hydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H10O4 CH$EXACT_MASS: 254.0579 CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: CHEBI 28197 CH$LINK: KEGG C10208 CH$LINK: LIPIDMAPS LMPK12050038 CH$LINK: PUBCHEM CID:5281708 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4445025
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.699 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.0644 MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-000b-0930000000-dedfeac111924493f8bf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0333 C5H5O+ 1 81.0335 -2.57 89.039 C7H5+ 1 89.0386 4.65 91.0538 C7H7+ 1 91.0542 -4.4 119.049 C8H7O+ 1 119.0491 -1.53 121.0282 C7H5O2+ 1 121.0284 -1.8 128.062 C10H8+ 1 128.0621 -0.78 129.0697 C10H9+ 1 129.0699 -1.62 131.0857 C10H11+ 1 131.0855 1.38 133.0282 C8H5O2+ 1 133.0284 -1.53 137.023 C7H5O3+ 1 137.0233 -1.99 141.0696 C11H9+ 1 141.0699 -1.63 143.0858 C11H11+ 1 143.0855 1.95 145.0281 C9H5O2+ 1 145.0284 -1.92 149.023 C8H5O3+ 1 149.0233 -1.84 153.0696 C12H9+ 1 153.0699 -1.93 155.0854 C12H11+ 1 155.0855 -0.62 157.0646 C11H9O+ 1 157.0648 -1.51 159.0441 C10H7O2+ 1 159.0441 0.02 165.0696 C13H9+ 1 165.0699 -1.67 169.0648 C12H9O+ 1 169.0648 -0.16 171.0802 C12H11O+ 1 171.0804 -1.46 181.0646 C13H9O+ 1 181.0648 -1.33 183.0799 C13H11O+ 1 183.0804 -2.78 184.0511 C12H8O2+ 1 184.0519 -4.49 185.0595 C12H9O2+ 1 185.0597 -1.36 187.0751 C12H11O2+ 1 187.0754 -1.23 193.0647 C14H9O+ 1 193.0648 -0.39 199.075 C13H11O2+ 1 199.0754 -1.85 209.0593 C14H9O2+ 1 209.0597 -1.71 209.0709 C13H9N2O+ 1 209.0709 -0.04 210.0675 C14H10O2+ 1 210.0675 0.03 211.075 C14H11O2+ 1 211.0754 -1.51 213.0542 C13H9O3+ 1 213.0546 -1.99 227.0698 C14H11O3+ 1 227.0703 -2.01 237.0542 C15H9O3+ 1 237.0546 -1.95 255.0657 C15H11O4+ 1 255.0652 1.92 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 81.0333 24040.4 4 89.039 7813.6 1 91.0538 21648.5 4 119.049 70730 14 121.0282 87131 17 128.062 13147.9 2 129.0697 68395.4 13 131.0857 17696.1 3 133.0282 165380.8 32 137.023 3567184.2 709 141.0696 63429.3 12 143.0858 15093 3 145.0281 701342.9 139 149.023 159279.5 31 153.0696 123673.6 24 155.0854 55132.8 10 157.0646 329351.3 65 159.0441 25346.9 5 165.0696 198899.6 39 169.0648 21753.1 4 171.0802 143346.2 28 181.0646 347421.2 69 183.0799 30831 6 184.0511 12193.4 2 185.0595 276693.2 55 187.0751 27531.1 5 193.0647 29933.8 5 199.075 5020434.5 999 209.0593 235407.2 46 209.0709 60296.5 11 210.0675 36969.5 7 211.075 251120.9 49 213.0542 74803.1 14 227.0698 2637566 524 237.0542 1203209 239 255.0657 21503.5 4 //