ACCESSION: MSBNK-RIKEN-PR306352
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$SPLASH: splash10-0089-1980000000-c47a6def65baf601c16b
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  50.98143 7.0 7
  64.02611 8.0 8
  75.02152 11.0 11
  78.04064 21.0 21
  89.03784 20.0 20
  90.04082 20.0 20
  91.01644 407.0 407
  91.02753 17.0 17
  92.02129 34.0 34
  92.02655 16.0 16
  92.18524 11.0 11
  93.03355 13.0 13
  104.02723 68.0 68
  105.02887 43.0 43
  105.03899 27.0 27
  107.01109 13.0 13
  109.02252 9.0 9
  109.03094 10.0 10
  113.03324 9.0 9
  116.02679 12.0 12
  117.03361 29.0 29
  117.04453 7.0 7
  118.03671 10.0 10
  119.00905 10.0 10
  126.16656 12.0 12
  127.05177 19.0 19
  128.05939 11.0 11
  130.0408 18.0 18
  131.04051 7.0 7
  131.04733 10.0 10
  131.05525 8.0 8
  132.01968 520.0 519
  132.52252 9.0 9
  133.02686 889.0 888
  133.04401 12.0 12
  134.02019 7.0 7
  134.02895 36.0 36
  134.60574 14.0 14
  134.90089 12.0 12
  135.00734 459.0 459
  135.04321 10.0 10
  135.09641 7.0 7
  136.00974 34.0 34
  139.86635 12.0 12
  141.03735 10.0 10
  141.06964 44.0 44
  144.05544 25.0 25
  145.02846 8.0 8
  145.0558 9.0 9
  151.05026 32.0 32
  151.06673 12.0 12
  152.0553 21.0 21
  153.07047 11.0 11
  154.04393 31.0 31
  154.07013 13.0 13
  155.04842 51.0 51
  155.06461 10.0 10
  156.05037 29.0 29
  157.03407 24.0 24
  157.05893 9.0 9
  158.02823 14.0 14
  158.03598 12.0 12
  160.01151 10.0 10
  167.04187 55.0 55
  167.04984 16.0 16
  168.05347 85.0 85
  169.05826 91.0 91
  169.06606 92.0 92
  171.01178 9.0 9
  171.04181 10.0 10
  178.04761 8.0 8
  179.04132 24.0 24
  179.04823 35.0 35
  180.05745 424.0 424
  180.19722 9.0 9
  180.2603 21.0 21
  180.84108 9.0 9
  181.0242 8.0 8
  181.05626 44.0 44
  181.06653 7.0 7
  182.02765 28.0 28
  182.03703 91.0 91
  182.04306 34.0 34
  182.06636 10.0 10
  183.03944 71.0 71
  183.04848 22.0 22
  184.04204 25.0 25
  185.04291 10.0 10
  185.0522 11.0 11
  194.00537 12.0 12
  194.03638 8.0 8
  195.04247 389.0 389
  195.0592 9.0 9
  196.05093 311.0 311
  196.06448 26.0 26
  196.21083 8.0 8
  197.05583 249.0 249
  198.02231 8.0 8
  198.0627 67.0 67
  199.06712 8.0 8
  206.02869 10.0 10
  207.03465 19.0 19
  207.04916 9.0 9
  207.05446 17.0 17
  208.05058 865.0 864
  209.05573 331.0 331
  209.06946 37.0 37
  209.95654 7.0 7
  210.02658 28.0 28
  210.05908 43.0 43
  210.06984 17.0 17
  211.02414 8.0 8
  211.03337 10.0 10
  211.04817 17.0 17
  223.03806 1000.0 999
  223.37878 8.0 8
  223.98521 10.0 10
  224.04529 821.0 820
  224.06511 9.0 9
  224.08955 16.0 16
  224.20732 13.0 13
  224.27002 10.0 10
  225.0405 41.0 41
  225.04906 138.0 138
  225.05745 56.0 56
  226.06236 33.0 33
  226.43385 10.0 10
  227.0667 7.0 7
  227.26491 8.0 8
  250.0291 9.0 9
  251.03381 76.0 76
  252.04201 147.0 147
  253.04918 776.0 775
  253.07309 8.0 8
//