ACCESSION: MSBNK-BGC_Munich-RP018103
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 181

CH$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.0579
CH$SMILES: O=C\1c3c(O/C=C/1c2ccc(O)cc2)cc(O)cc3
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$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.586 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 255.065
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0f7p-3920000000-6a5968e385329b9c1830
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  46.005 98 5
  48.9922 42 2
  50.0471 46 2
  56.0254 38 2
  63.0804 54 2
  67.0545 74 4
  70.0779 38 2
  73.0519 58 3
  74.0109 44 2
  77.0108 36 1
  77.0228 56 3
  77.9981 72 3
  80.049 66 3
  81.0328 3032 167
  82.0366 244 13
  83.0452 58 3
  83.9949 40 2
  85.028 38 2
  86.0722 52 2
  88.0753 50 2
  91.0536 18048 999
  92.0264 64 3
  92.0575 798 44
  92.9818 58 3
  93.0578 54 2
  93.0654 72 3
  95.0233 70 3
  102.9899 44 2
  103.0543 152 8
  104.0698 70 3
  105.0325 676 37
  106.0412 852 47
  107.046 134 7
  109.038 64 3
  112.0313 54 2
  115.0541 258 14
  116.0586 84 4
  117.0335 50 2
  117.0689 38 2
  118.041 214 11
  119.0012 94 5
  119.0488 1132 62
  119.0603 136 7
  120.0408 40 2
  120.0541 54 2
  121.0275 536 29
  122.0324 36 1
  123.0316 38 2
  123.039 60 3
  123.9912 36 1
  124.017 68 3
  125.9834 44 2
  125.9977 110 6
  126.9891 42 2
  127.0395 126 6
  127.0552 38 2
  127.0763 52 2
  128.0615 1022 56
  129.0286 78 4
  129.0707 704 38
  131.0481 504 27
  132.0178 66 3
  132.0668 46 2
  133.0895 58 3
  134.0352 240 13
  135.9894 88 4
  137.0224 2530 140
  138.0266 330 18
  142.0781 78 4
  143.0014 38 2
  143.0847 208 11
  144.0054 38 2
  144.0576 96 5
  145.0277 648 35
  145.0641 104 5
  147.0441 124 6
  148.0479 48 2
  149.0231 290 16
  149.0552 48 2
  150.0272 44 2
  151.0151 68 3
  151.0287 52 2
  151.0393 66 3
  151.0542 750 41
  152.0611 6944 384
  153.0689 5822 322
  154.0737 494 27
  155.0489 170 9
  155.0575 156 8
  155.0688 52 2
  156.0576 60 3
  157.0645 1022 56
  158.0683 178 9
  159.0445 96 5
  160.0299 42 2
  163.0396 38 2
  163.0546 190 10
  164.0621 54 2
  165.0699 328 18
  166.072 38 2
  167.0323 40 2
  168.0571 144 7
  169.0644 684 37
  169.9873 44 2
  171.0797 2096 116
  172.0127 36 1
  172.0284 52 2
  175.017 42 2
  175.0381 142 7
  178.0634 56 3
  179.0592 194 10
  181.0646 14422 798
  182.0697 1928 106
  183.0405 106 5
  183.0748 310 17
  183.0902 38 2
  184.0516 1824 100
  185.0248 102 5
  185.0583 514 28
  186.0456 66 3
  186.0618 226 12
  187.0409 128 7
  187.061 64 3
  190.9968 40 2
  197.0596 1450 80
  198.0667 1492 82
  199.0751 10930 605
  200.0471 106 5
  201.0648 58 3
  208.0101 58 3
  208.0506 48 2
  209.0599 950 52
  210.0202 54 2
  210.0318 104 5
  210.0694 472 26
  211.0754 212 11
  212.0462 332 18
  213.0543 206 11
  219.046 62 3
  225.0525 464 25
  226.063 238 13
  227.07 4296 237
  235.0695 52 2
  237.0552 2598 143
  238.026 58 3
  238.0588 664 36
  239.0564 46 2
  255.0649 4206 232
  257.0671 234 12
//