MassBank Record: UF416303



 Daidzein; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF416303
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 35; 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
PUBLICATION: 
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$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$SPLASH: splash10-0zq0000000-46d8f00b66c67358494a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0334 C5H5O+ 1 81.0335 -1.06 119.0488 C8H7O+ 1 119.0491 -3.13 121.0282 C7H5O2+ 1 121.0284 -1.3 129.0696 C10H9+ 1 129.0699 -2.21 133.0281 C8H5O2+ 1 133.0284 -1.99 137.023 C7H5O3+ 1 137.0233 -2.1 141.0694 C11H9+ 1 141.0699 -3.36 143.0853 C11H11+ 1 143.0855 -1.67 145.0281 C9H5O2+ 1 145.0284 -2.02 149.0231 C8H5O3+ 1 149.0233 -1.43 153.0696 C12H9+ 1 153.0699 -1.93 155.0849 C12H11+ 1 155.0855 -3.86 157.0646 C11H9O+ 1 157.0648 -1.32 165.0696 C13H9+ 1 165.0699 -1.95 169.0644 C12H9O+ 1 169.0648 -2.41 171.08 C12H11O+ 1 171.0804 -2.53 181.0645 C13H9O+ 1 181.0648 -1.67 183.0803 C13H11O+ 1 183.0804 -1.03 185.0594 C12H9O2+ 1 185.0597 -1.44 193.0639 C14H9O+ 1 193.0648 -4.74 197.0598 C13H9O2+ 1 197.0597 0.65 199.075 C13H11O2+ 1 199.0754 -1.93 209.0593 C14H9O2+ 1 209.0597 -1.85 209.0706 C13H9N2O+ 1 209.0709 -1.65 210.067 C14H10O2+ 1 210.0675 -2.44 211.0751 C14H11O2+ 1 211.0754 -1.43 213.0542 C13H9O3+ 1 213.0546 -1.77 227.0697 C14H11O3+ 1 227.0703 -2.35 237.0541 C15H9O3+ 1 237.0546 -2.02 255.0647 C15H11O4+ 1 255.0652 -1.85 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 81.0334 29028.4 4 119.0488 79763 11 121.0282 119576.1 16 129.0696 113493.4 15 133.0281 234004.2 32 137.023 5153005.5 715 141.0694 62542.2 8 143.0853 48527.7 6 145.0281 993810 138 149.0231 248541.7 34 153.0696 156002.1 21 155.0849 68717.2 9 157.0646 435319.7 60 165.0696 286643 39 169.0644 36881.9 5 171.08 196485.3 27 181.0645 494136.7 68 183.0803 32139 4 185.0594 398489.9 55 193.0639 46012.3 6 197.0598 27922.7 3 199.075 7192832.5 999 209.0593 336189.2 46 209.0706 89199.6 12 210.067 43065.6 5 211.0751 352682.6 48 213.0542 108770.5 15 227.0697 3651414.2 507 237.0541 1675401.9 232 255.0647 6012091.5 835 //