ACCESSION: MSBNK-Athens_Univ-AU287406
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 6.887 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$FOCUSED_ION: BASE_PEAK 255.0651
MS$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$SPLASH: splash10-0a4i-0290000000-282959a1acdd74874f33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0684 C10H9+ 1 129.0699 -11.21
  133.0265 C8H5O2+ 1 133.0284 -14.55
  137.0222 C7H5O3+ 1 137.0233 -8.16
  143.0835 C11H11+ 1 143.0855 -14.27
  145.0267 C9H5O2+ 1 145.0284 -11.77
  153.0687 C12H9+ 1 153.0699 -7.82
  157.0638 C11H9O+ 1 157.0648 -6.2
  171.0793 C12H11O+ 1 171.0804 -6.91
  181.0633 C13H9O+ 1 181.0648 -8.47
  182.0684 C12[13]CH9O+ 1 182.0687 -1.38
  199.0741 C13H11O2+ 1 199.0754 -6.53
  200.0783 C12[13]CH11O2+ 1 200.0793 -4.87
  227.0688 C14H11O3+ 1 227.0703 -6.42
  228.0727 C13[13]CH11O3+ 1 228.0742 -6.61
  237.0532 C15H9O3+ 1 237.0546 -5.97
  255.0648 C15H11O4+ 1 255.0652 -1.41
  256.068 C14[13]CH11O4+ 1 256.0691 -4.08
  257.0696 C13[13]C2H11O4+ 1 257.0724 -11.18
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  129.0684 784 5
  133.0265 800 5
  137.0222 6176 45
  143.0835 948 6
  145.0267 1800 13
  153.0687 1576 11
  157.0638 1176 8
  171.0793 1952 14
  181.0633 4076 29
  182.0684 812 5
  199.0741 18672 137
  200.0783 2384 17
  227.0688 9460 69
  228.0727 1080 7
  237.0532 3288 24
  255.0648 135764 999
  256.068 17516 128
  257.0696 2164 15
//