ACCESSION: MSBNK-Athens_Univ-AU287404
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 255.0642
MS$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$SPLASH: splash10-0ugs-0910000000-020a98e7d860a8885bf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.5
  119.0477 C8H7O+ 1 119.0491 -11.82
  121.0291 C7H5O2+ 1 121.0284 5.52
  127.0532 C10H7+ 1 127.0542 -7.74
  128.0613 C10H8+ 1 128.0621 -5.6
  129.0687 C10H9+ 1 129.0699 -9.22
  130.0746 C9[13]CH9+ 1 130.0738 6.48
  131.0486 C9H7O+ 1 131.0491 -3.88
  133.028 C8H5O2+ 1 133.0284 -2.78
  134.034 C8H6O2+ 1 134.0362 -16.93
  137.0223 C7H5O3+ 1 137.0233 -7.68
  138.0259 C6[13]CH5O3+ 1 138.0272 -9.61
  141.068 C11H9+ 1 141.0699 -13.48
  143.0847 C11H11+ 1 143.0855 -5.68
  145.0263 C9H5O2+ 1 145.0284 -14.45
  145.0627 C10H9O+ 1 145.0648 -14.34
  147.0415 C9H7O2+ 1 147.0441 -17.61
  149.0211 C8H5O3+ 1 149.0233 -14.89
  151.0525 C12H7+ 1 151.0542 -11.64
  152.0604 C12H8+ 1 152.0621 -10.55
  153.0682 C12H9+ 1 153.0699 -11.18
  154.072 C11[13]CH9+ 1 154.0738 -11.52
  156.0555 C11H8O+ 1 156.057 -9.29
  157.0631 C11H9O+ 1 157.0648 -10.95
  165.0681 C13H9+ 1 165.0699 -10.87
  168.0533 C12H8O+ 1 168.057 -21.75
  169.0629 C12H9O+ 1 169.0648 -11.1
  171.0786 C12H11O+ 1 171.0804 -10.52
  172.0827 C11[13]CH11O+ 1 172.0843 -9.65
  181.0634 C13H9O+ 1 181.0648 -7.47
  182.0675 C12[13]CH9O+ 1 182.0687 -6.66
  184.0504 C12H8O2+ 1 184.0519 -8.02
  185.0565 C11[13]CH8O2+ 1 185.0558 3.62
  187.0405 C11H7O3+ 1 187.039 7.94
  193.0461 C10H9O4+ 1 193.0495 -17.93
  197.0591 C13H9O2+ 1 197.0597 -2.92
  198.0656 C13H10O2+ 1 198.0675 -9.97
  199.074 C13H11O2+ 1 199.0754 -6.93
  200.0772 C12[13]CH11O2+ 1 200.0793 -10.24
  210.0689 C14H10O2+ 1 210.0675 6.72
  211.0708 C14H11O2+ 1 211.0754 -21.78
  212.0476 C13H8O3+ 1 212.0468 3.75
  226.0599 C14H10O3+ 1 226.0624 -11.36
  227.0694 C14H11O3+ 1 227.0703 -3.84
  228.0731 C13[13]CH11O3+ 1 228.0742 -4.71
  237.0544 C15H9O3+ 1 237.0546 -0.74
  238.0561 C14[13]CH9O3+ 1 238.0585 -10.16
  255.0646 C15H11O4+ 1 255.0652 -2.24
  256.0684 C14[13]CH11O4+ 1 256.0691 -2.56
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  115.0537 436 29
  119.0477 724 48
  121.0291 900 60
  127.0532 320 21
  128.0613 5104 345
  129.0687 1876 126
  130.0746 320 21
  131.0486 1752 118
  133.028 744 50
  134.034 764 51
  137.0223 11552 781
  138.0259 920 62
  141.068 1336 90
  143.0847 1140 77
  145.0263 1820 123
  145.0627 728 49
  147.0415 492 33
  149.0211 700 47
  151.0525 436 29
  152.0604 9764 660
  153.0682 8564 579
  154.072 1380 93
  156.0555 464 31
  157.0631 2028 137
  165.0681 768 51
  168.0533 416 28
  169.0629 1456 98
  171.0786 3224 218
  172.0827 392 26
  181.0634 14772 999
  182.0675 3100 209
  184.0504 2808 189
  185.0565 636 43
  187.0405 324 21
  193.0461 380 25
  197.0591 2560 173
  198.0656 2788 188
  199.074 13408 906
  200.0772 2276 153
  210.0689 764 51
  211.0708 392 26
  212.0476 512 34
  226.0599 520 35
  227.0694 5776 390
  228.0731 748 50
  237.0544 3212 217
  238.0561 768 51
  255.0646 4452 301
  256.0684 1096 74
//