ACCESSION: MSBNK-Athens_Univ-AU287405
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.881 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$FOCUSED_ION: BASE_PEAK 255.0645
MS$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$SPLASH: splash10-0udi-0900000000-97741ed5a155c5c92532
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0525 C9H7+ 1 115.0542 -15.3
  116.0592 C9H8+ 1 116.0621 -24.92
  118.0418 C8H6O+ 1 118.0413 4.32
  121.0276 C7H5O2+ 1 121.0284 -6.72
  126.0455 C10H6+ 1 126.0464 -7.46
  127.0528 C10H7+ 1 127.0542 -11.03
  128.0609 C10H8+ 1 128.0621 -9.3
  129.0677 C10H9+ 1 129.0699 -16.85
  131.0475 C9H7O+ 1 131.0491 -12.29
  134.0343 C8H6O2+ 1 134.0362 -14.18
  137.0226 C7H5O3+ 1 137.0233 -5.54
  138.0246 C6[13]CH5O3+ 1 138.0272 -19.14
  139.0533 C11H7+ 1 139.0542 -6.53
  141.0687 C11H9+ 1 141.0699 -8.16
  143.0849 C11H11+ 1 143.0855 -4.5
  144.0546 C10H8O+ 1 144.057 -16.41
  145.0645 C10H9O+ 1 145.0648 -1.9
  147.0431 C9H7O2+ 1 147.0441 -6.67
  150.0474 C12H6+ 1 150.0464 6.84
  151.053 C12H7+ 1 151.0542 -8.06
  152.0606 C12H8+ 1 152.0621 -9.69
  153.0678 C12H9+ 1 153.0699 -13.29
  154.0746 C11[13]CH9+ 1 154.0738 5.04
  155.0489 C11H7O+ 1 155.0491 -1.74
  156.0556 C11H8O+ 1 156.057 -8.91
  157.0642 C11H9O+ 1 157.0648 -3.81
  163.0531 C13H7+ 1 163.0542 -6.7
  165.0686 C13H9+ 1 165.0699 -7.95
  168.0547 C12H8O+ 1 168.057 -13.69
  169.0636 C12H9O+ 1 169.0648 -7.25
  170.0697 C12H10O+ 1 170.0726 -17.05
  171.0794 C12H11O+ 1 171.0804 -6.1
  181.0635 C13H9O+ 1 181.0648 -7.3
  182.0686 C13H10O+ 1 182.0726 -21.88
  184.0511 C12H8O2+ 1 184.0519 -4.45
  197.0587 C13H9O2+ 1 197.0597 -5.26
  198.0638 C13H10O2+ 1 198.0675 -18.68
  199.0744 C13H11O2+ 1 199.0754 -4.81
  209.0597 C14H9O2+ 1 209.0597 0.01
  210.064 C14H10O2+ 1 210.0675 -16.6
  226.0612 C14H10O3+ 1 226.0624 -5.62
  227.0692 C14H11O3+ 1 227.0703 -4.64
  237.0538 C15H9O3+ 1 237.0546 -3.41
  255.066 C15H11O4+ 1 255.0652 3.13
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  115.0525 812 54
  116.0592 336 22
  118.0418 308 20
  121.0276 468 31
  126.0455 372 24
  127.0528 740 49
  128.0609 5456 364
  129.0677 1216 81
  131.0475 1444 96
  134.0343 572 38
  137.0226 5092 339
  138.0246 384 25
  139.0533 320 21
  141.0687 1320 88
  143.0849 428 28
  144.0546 548 36
  145.0645 1040 69
  147.0431 492 32
  150.0474 396 26
  151.053 552 36
  152.0606 14968 999
  153.0678 5376 358
  154.0746 956 63
  155.0489 472 31
  156.0556 584 38
  157.0642 900 60
  163.0531 580 38
  165.0686 608 40
  168.0547 564 37
  169.0636 2908 194
  170.0697 792 52
  171.0794 676 45
  181.0635 6476 432
  182.0686 1936 129
  184.0511 1452 96
  197.0587 3092 206
  198.0638 1340 89
  199.0744 2064 137
  209.0597 416 27
  210.064 496 33
  226.0612 308 20
  227.0692 540 36
  237.0538 508 33
  255.066 384 25
//