MassBank Record: UF416354



 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: UF416354
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 NEGATIVE 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 21.658 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9994 MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506 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$SPLASH: splash10-0adi-0390000000-d8454db20ec974596e0a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.019 C6H3O- 1 91.0189 0.21 117.0343 C8H5O- 1 117.0346 -2.07 133.0295 C8H5O2- 1 133.0295 -0.35 135.0088 C7H3O3- 1 135.0088 0.34 160.0167 C9H4O3- 1 160.0166 0.78 167.0504 C12H7O- 1 167.0502 1.1 169.0661 C12H9O- 1 169.0659 1.32 179.0495 C13H7O- 1 179.0502 -4.08 180.0581 C13H8O- 1 180.0581 0.46 181.066 C13H9O- 1 181.0659 0.48 183.0452 C12H7O2- 1 183.0452 0.41 185.0606 C12H9O2- 1 185.0608 -0.91 195.0451 C13H7O2- 1 195.0452 -0.19 196.0531 C13H8O2- 1 196.053 0.7 197.0607 C13H9O2- 1 197.0608 -0.51 207.0448 C14H7O2- 1 207.0452 -1.5 208.0529 C14H8O2- 1 208.053 -0.22 209.0608 C14H9O2- 1 209.0608 0 210.0329 C13H6O3- 1 210.0322 3.17 211.0404 C13H7O3- 1 211.0401 1.43 223.0395 C14H7O3- 1 223.0401 -2.56 224.0479 C14H8O3- 1 224.0479 -0.09 225.0558 C14H9O3- 1 225.0557 0.26 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 91.019 5027.1 44 117.0343 5822.1 51 133.0295 8578.4 75 135.0088 31233.8 274 160.0167 3669.9 32 167.0504 4334.1 38 169.0661 9670.2 85 179.0495 2776.7 24 180.0581 10300.5 90 181.066 10719.8 94 183.0452 7466 65 185.0606 8771 77 195.0451 6745.1 59 196.0531 16695.1 146 197.0607 46006.8 404 207.0448 4905.1 43 208.0529 45055.7 396 209.0608 102268 899 210.0329 4357 38 211.0404 15360.2 135 223.0395 13847.4 121 224.0479 113568.1 999 225.0558 96656.1 850 //