ACCESSION: MSBNK-Athens_Univ-AU287403
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2874

CH$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.0579088
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.907 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 277.1274
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0790000000-a22978933df7e5e91097
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0487 C8H7O+ 1 119.0491 -3.97
  121.0281 C7H5O2+ 1 121.0284 -2.84
  128.0619 C10H8+ 1 128.0621 -1.56
  129.0702 C10H9+ 1 129.0699 2.87
  131.0465 C9H7O+ 1 131.0491 -20.35
  131.0859 C10H11+ 1 131.0855 2.99
  133.0278 C8H5O2+ 1 133.0284 -4.48
  137.0222 C7H5O3+ 1 137.0233 -8.47
  138.0244 C6[13]CH5O3+ 1 138.0272 -20.58
  141.0689 C11H9+ 1 141.0699 -6.57
  143.0847 C11H11+ 1 143.0855 -5.98
  145.0277 C9H5O2+ 1 145.0284 -4.76
  149.0231 C8H5O3+ 1 149.0233 -1.72
  152.0606 C12H8+ 1 152.0621 -9.36
  153.0687 C12H9+ 1 153.0699 -7.6
  154.0722 C11[13]CH9+ 1 154.0738 -10.44
  157.0636 C11H9O+ 1 157.0648 -7.84
  158.0671 C10[13]CH9O+ 1 158.0687 -10.3
  169.0641 C12H9O+ 1 169.0648 -4.18
  171.0789 C12H11O+ 1 171.0804 -9.27
  181.0633 C13H9O+ 1 181.0648 -8.42
  182.069 C12[13]CH9O+ 1 182.0687 1.74
  184.0499 C12H8O2+ 1 184.0519 -10.53
  185.0567 C12H9O2+ 1 185.0597 -16.03
  197.0586 C13H9O2+ 1 197.0597 -5.48
  198.0655 C13H10O2+ 1 198.0675 -10.28
  199.0742 C13H11O2+ 1 199.0754 -5.75
  200.0781 C12[13]CH11O2+ 1 200.0793 -5.55
  209.061 C14H9O2+ 1 209.0597 6.42
  210.0666 C14H10O2+ 1 210.0675 -4.34
  211.0741 C14H11O2+ 1 211.0754 -6.1
  226.0578 C14H10O3+ 1 226.0624 -20.34
  227.0689 C14H11O3+ 1 227.0703 -6.01
  228.0713 C13[13]CH11O3+ 1 228.0742 -12.47
  237.0541 C15H9O3+ 1 237.0546 -2.25
  238.0573 C14[13]CH9O3+ 1 238.0585 -4.95
  255.0644 C15H11O4+ 1 255.0652 -3.17
  256.0674 C14[13]CH11O4+ 1 256.0691 -6.73
  257.0697 C13[13]C2H11O4+ 1 257.0724 -10.54
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  119.0487 476 10
  121.0281 460 10
  128.0619 1112 25
  129.0702 948 21
  131.0465 324 7
  131.0859 312 7
  133.0278 1080 24
  137.0222 8804 201
  138.0244 728 16
  141.0689 596 13
  143.0847 828 18
  145.0277 1524 34
  149.0231 980 22
  152.0606 1268 29
  153.0687 3048 69
  154.0722 512 11
  157.0636 2108 48
  158.0671 300 6
  169.0641 528 12
  171.0789 3080 70
  181.0633 6312 144
  182.069 1384 31
  184.0499 1140 26
  185.0567 480 10
  197.0586 640 14
  198.0655 592 13
  199.0742 21580 494
  200.0781 2940 67
  209.061 1028 23
  210.0666 644 14
  211.0741 644 14
  226.0578 536 12
  227.0689 11256 257
  228.0713 1696 38
  237.0541 4152 95
  238.0573 668 15
  255.0644 43612 999
  256.0674 7920 181
  257.0697 744 17
//