ACCESSION: MSBNK-CASMI_2016-SM882802
RECORD_TITLE: Daidzein; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8828

CH$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.05791
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 255.0649
MS$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 2.3.1

PK$SPLASH: splash10-0a4i-0290000000-39f31d847c58b0062537
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0181 C3H3O+ 1 55.0178 4.18
  68.9972 C3HO2+ 1 68.9971 0.76
  81.0335 C5H5O+ 1 81.0335 0.47
  91.0542 C7H7+ 1 91.0542 0
  105.0335 C7H5O+ 1 105.0335 0.2
  119.0492 C8H7O+ 1 119.0491 0.23
  121.0284 C7H5O2+ 1 121.0284 0.18
  128.062 C10H8+ 1 128.0621 -0.07
  129.0699 C10H9+ 1 129.0699 0.28
  131.0492 C9H7O+ 1 131.0491 0.2
  131.0856 C10H11+ 1 131.0855 0.48
  133.0284 C8H5O2+ 1 133.0284 0.23
  134.0362 C8H6O2+ 1 134.0362 -0.01
  137.0233 C7H5O3+ 1 137.0233 -0.24
  141.0699 C11H9+ 1 141.0699 0.17
  143.0857 C11H11+ 1 143.0855 1.12
  145.0284 C9H5O2+ 1 145.0284 -0.25
  149.0233 C8H5O3+ 1 149.0233 0.19
  152.0621 C12H8+ 1 152.0621 0.5
  153.0698 C12H9+ 1 153.0699 -0.27
  157.0649 C11H9O+ 1 157.0648 0.66
  165.07 C13H9+ 1 165.0699 0.83
  169.0648 C12H9O+ 1 169.0648 0.23
  171.0804 C12H11O+ 1 171.0804 -0.08
  181.0648 C13H9O+ 1 181.0648 -0.14
  182.0725 C13H10O+ 1 182.0726 -0.63
  184.0523 C12H8O2+ 1 184.0519 2.2
  185.0598 C12H9O2+ 1 185.0597 0.31
  197.0598 C13H9O2+ 1 197.0597 0.52
  198.0677 C13H10O2+ 1 198.0675 0.62
  199.0754 C13H11O2+ 1 199.0754 0.02
  209.0597 C14H9O2+ 1 209.0597 0.09
  209.0709 C13H9N2O+ 1 209.0709 -0.22
  210.0679 C14H10O2+ 1 210.0675 1.78
  211.0752 C14H11O2+ 1 211.0754 -0.59
  226.0622 C14H10O3+ 1 226.0624 -0.98
  227.0703 C14H11O3+ 1 227.0703 -0.01
  237.0546 C15H9O3+ 1 237.0546 0.03
  255.0652 C15H11O4+ 1 255.0652 -0.02
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0181 212761.4 1
  68.9972 382456.8 2
  81.0335 187903.8 1
  91.0542 2022241.1 11
  105.0335 225105.8 1
  119.0492 1248069.2 7
  121.0284 548606.8 3
  128.062 593438.7 3
  129.0699 1209743.8 6
  131.0492 348191.9 1
  131.0856 266203.6 1
  133.0284 1015218.8 5
  134.0362 206715.5 1
  137.0233 9905683 55
  141.0699 214540.5 1
  143.0857 629384.1 3
  145.0284 1972545 11
  149.0233 839198.1 4
  152.0621 309062.8 1
  153.0698 2091100.1 11
  157.0649 1721631.1 9
  165.07 386024.6 2
  169.0648 261304.7 1
  171.0804 1675651.6 9
  181.0648 4100837.5 23
  182.0725 224017.4 1
  184.0523 380057.5 2
  185.0598 498658.7 2
  197.0598 379490.5 2
  198.0677 309040.4 1
  199.0754 17214410 97
  209.0597 748877.9 4
  209.0709 359218.3 2
  210.0679 262891.8 1
  211.0752 564268.4 3
  226.0622 255319 1
  227.0703 7596193.5 42
  237.0546 3389295.8 19
  255.0652 176794752 999
//