ACCESSION: MSBNK-RIKEN-PR306298
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Daidzein
CH$COMPOUND_CLASS: Isoflavones
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.241
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: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.161233
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 253.05063234783

PK$SPLASH: splash10-05gi-1890000000-04f3bf24278ed09eba45
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  50.84668 12.0 12
  65.00214 47.0 47
  77.04057 43.0 43
  78.04379 15.0 15
  89.038 16.0 16
  90.0415 12.0 12
  91.01793 564.0 563
  92.02441 25.0 25
  93.03465 17.0 17
  103.01436 25.0 25
  104.02452 120.0 120
  105.03356 27.0 27
  106.03537 13.0 13
  116.02539 20.0 20
  116.03314 16.0 16
  116.73405 12.0 12
  117.03414 43.0 43
  117.34568 10.0 10
  127.05488 21.0 21
  130.04289 10.0 10
  132.0206 588.0 587
  133.02834 620.0 619
  134.0311 52.0 52
  134.0383 16.0 16
  135.0078 362.0 362
  136.01382 28.0 28
  137.01115 9.0 9
  137.04597 9.0 9
  139.0537 10.0 10
  141.06233 23.0 23
  143.04686 15.0 15
  144.05481 27.0 27
  151.06419 13.0 13
  152.06522 22.0 22
  153.07474 16.0 16
  154.0396 10.0 10
  154.0786 10.0 10
  155.04613 42.0 42
  155.05534 19.0 19
  156.05402 41.0 41
  157.06116 28.0 28
  158.07022 14.0 14
  159.03667 11.0 11
  159.04706 11.0 11
  160.01596 29.0 29
  162.02315 12.0 12
  167.04776 48.0 48
  168.05794 67.0 67
  169.06384 120.0 120
  169.5983 12.0 12
  170.06561 19.0 19
  171.0461 12.0 12
  177.73917 20.0 20
  178.04068 18.0 18
  179.04617 80.0 80
  180.05612 280.0 280
  181.06281 56.0 56
  182.037 73.0 73
  182.04846 25.0 25
  182.07399 19.0 19
  183.04454 62.0 62
  183.05823 18.0 18
  183.07361 11.0 11
  184.0517 27.0 27
  184.60396 14.0 14
  185.05763 10.0 10
  195.04471 391.0 391
  196.05077 303.0 303
  196.72505 20.0 20
  197.02087 23.0 23
  197.0549 30.0 30
  197.06487 68.0 68
  197.82091 11.0 11
  198.0631 17.0 17
  206.03406 13.0 13
  207.04185 9.0 9
  208.05074 1000.0 999
  209.05713 346.0 346
  209.08517 17.0 17
  209.39085 11.0 11
  210.02245 13.0 13
  210.03371 9.0 9
  210.05351 37.0 37
  210.06767 32.0 32
  211.0417 39.0 39
  212.04349 17.0 17
  222.87709 11.0 11
  223.03853 886.0 885
  224.0464 789.0 788
  224.73398 11.0 11
  225.05399 269.0 269
  225.07442 16.0 16
  225.27438 10.0 10
  225.3969 9.0 9
  226.05017 32.0 32
  226.06213 39.0 39
  227.02907 10.0 10
  249.98021 16.0 16
  251.03236 67.0 67
  251.04771 11.0 11
  252.03157 29.0 29
  252.04489 153.0 153
  253.05087 689.0 688
  253.08235 10.0 10
//