ACCESSION: MSBNK-UFZ-UF423903
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
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4239

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
CH$LINK: COMPTOX DTXSID9022310

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-052k-0960000000-46d8f00b66c67358494a
PK$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
//