ACCESSION: MSBNK-RIKEN-PR306324
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$SPLASH: splash10-05ai-1980000000-24a9cebbff8a8c251b67
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  63.02072 7.0 7
  65.00047 8.0 8
  77.04465 10.0 10
  89.03674 60.0 60
  90.0398 7.0 7
  91.01765 473.0 473
  92.02033 42.0 42
  93.0337 16.0 16
  101.03782 7.0 7
  103.01632 29.0 29
  104.02439 65.0 65
  104.05893 9.0 9
  105.03059 17.0 17
  115.06284 8.0 8
  116.02496 29.0 29
  116.99997 12.0 12
  117.03278 100.0 100
  119.00999 11.0 11
  120.05499 8.0 8
  121.02694 10.0 10
  127.04809 11.0 11
  127.05555 7.0 7
  128.05379 7.0 7
  129.0345 8.0 8
  131.05545 7.0 7
  132.02017 572.0 571
  132.05649 8.0 8
  133.02829 554.0 553
  134.03212 57.0 57
  135.00778 336.0 336
  136.00342 16.0 16
  136.01111 77.0 77
  139.43208 8.0 8
  141.02806 18.0 18
  141.03722 12.0 12
  141.06976 14.0 14
  142.06772 18.0 18
  143.04131 10.0 10
  144.0215 13.0 13
  144.0473 7.0 7
  151.05081 19.0 19
  151.05797 18.0 18
  152.06299 41.0 41
  153.07201 17.0 17
  154.03969 48.0 48
  154.05139 9.0 9
  155.04605 47.0 47
  155.05435 25.0 25
  156.06303 8.0 8
  158.02605 10.0 10
  158.03386 7.0 7
  159.03897 29.0 29
  160.00992 8.0 8
  161.01729 29.0 29
  166.05173 8.0 8
  167.05113 113.0 113
  167.06203 18.0 18
  168.05692 79.0 79
  168.16924 7.0 7
  169.06625 139.0 139
  170.03484 10.0 10
  170.06476 10.0 10
  170.58665 8.0 8
  171.04358 36.0 36
  179.04277 16.0 16
  179.05197 17.0 17
  180.0562 441.0 441
  181.05577 35.0 35
  181.06252 91.0 91
  181.07324 7.0 7
  182.03395 53.0 53
  182.06482 25.0 25
  182.94743 8.0 8
  183.03267 24.0 24
  183.03925 38.0 38
  183.04785 48.0 48
  183.20865 7.0 7
  184.03429 8.0 8
  184.04068 7.0 7
  184.05939 12.0 12
  185.05632 15.0 15
  186.05832 11.0 11
  194.04178 9.0 9
  195.0423 356.0 356
  195.05011 144.0 144
  196.04987 390.0 390
  197.05939 200.0 200
  197.16234 10.0 10
  198.02881 9.0 9
  198.0565 35.0 35
  198.0721 7.0 7
  204.88481 7.0 7
  207.05304 21.0 21
  208.05145 1000.0 999
  208.1218 9.0 9
  209.05751 378.0 378
  210.02516 17.0 17
  210.03497 56.0 56
  210.05951 23.0 23
  211.02794 7.0 7
  211.03883 25.0 25
  213.37747 9.0 9
  217.5132 10.0 10
  221.59843 16.0 16
  223.03883 830.0 829
  223.68724 7.0 7
  224.04506 697.0 696
  224.06558 8.0 8
  225.02087 8.0 8
  225.05057 301.0 301
  225.06531 15.0 15
  225.35812 9.0 9
  226.01683 9.0 9
  226.02756 21.0 21
  226.05273 48.0 48
  226.06319 9.0 9
  227.03406 24.0 24
  251.01857 13.0 13
  251.0323 88.0 88
  252.02211 8.0 8
  252.04027 120.0 120
  253.04002 139.0 139
  253.04964 494.0 494
//