ACCESSION: MSBNK-RIKEN-PR305790
RECORD_TITLE: Daidzein-8-C-glucoside; 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$NAME: Daidzein-8-C-glucoside
CH$COMPOUND_CLASS: Isoflavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.382
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
CH$LINK: INCHIKEY HKEAFJYKMMKDOR-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 3.2688
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 415.10345574783

PK$SPLASH: splash10-00xr-0490000000-ff7a548ed28c8530a4bd
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  77.04011 13.0 13
  79.97394 12.0 12
  89.03425 13.0 13
  90.43811 13.0 13
  91.01482 13.0 13
  92.02271 12.0 12
  105.03303 161.0 161
  106.03113 11.0 11
  106.04075 13.0 13
  116.02877 11.0 11
  117.03355 103.0 103
  119.05088 13.0 13
  120.02295 25.0 25
  121.0304 12.0 12
  126.03886 11.0 11
  127.02183 16.0 16
  130.04601 11.0 11
  131.05014 17.0 17
  132.01854 164.0 164
  132.31822 14.0 14
  133.02826 515.0 514
  134.03181 62.0 62
  135.03191 13.0 13
  135.64566 14.0 14
  139.04915 12.0 12
  143.04697 22.0 22
  144.02106 12.0 12
  145.02391 28.0 28
  145.03032 11.0 11
  146.04094 23.0 23
  147.04132 16.0 16
  149.02495 130.0 130
  150.02278 11.0 11
  158.04021 36.0 36
  159.03923 16.0 16
  159.0479 13.0 13
  161.02364 31.0 31
  165.07162 42.0 42
  167.04807 11.0 11
  168.05418 15.0 15
  171.04472 23.0 23
  173.02621 11.0 11
  175.0591 16.0 16
  177.06216 13.0 13
  180.0562 66.0 66
  180.06259 53.0 53
  180.07495 22.0 22
  181.0573 24.0 24
  181.06531 23.0 23
  182.02576 14.0 14
  182.06395 22.0 22
  183.03926 27.0 27
  183.07178 29.0 29
  183.0808 11.0 11
  188.29256 12.0 12
  191.04581 12.0 12
  191.05719 15.0 15
  192.05553 10.0 10
  193.06291 113.0 113
  193.06976 114.0 114
  194.06689 108.0 108
  194.08118 10.0 10
  195.04143 73.0 73
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  196.03627 20.0 20
  196.04477 49.0 49
  196.05457 112.0 112
  197.05797 11.0 11
  197.06599 13.0 13
  197.08003 21.0 21
  203.05493 12.0 12
  204.0527 45.0 45
  204.06013 19.0 19
  205.06271 37.0 37
  205.17465 11.0 11
  207.03618 13.0 13
  208.03789 12.0 12
  208.05402 217.0 217
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  210.05699 58.0 58
  210.06723 55.0 55
  211.02904 12.0 12
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  215.75719 15.0 15
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  219.04605 25.0 25
  220.05412 59.0 59
  221.05963 194.0 194
  221.96402 13.0 13
  222.06586 558.0 557
  222.07433 163.0 163
  223.03899 253.0 253
  223.06035 36.0 36
  223.07535 267.0 267
  224.04764 364.0 364
  224.0739 32.0 32
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  233.05591 10.0 10
  233.06612 16.0 16
  233.88214 10.0 10
  235.03667 18.0 18
  235.08112 14.0 14
  236.04355 37.0 37
  236.05762 33.0 33
  237.04672 92.0 92
  237.05591 249.0 249
  238.05974 53.0 53
  238.07349 32.0 32
  239.03264 13.0 13
  239.06453 53.0 53
  239.07532 142.0 142
  240.08073 14.0 14
  248.0554 10.0 10
  249.03711 10.0 10
  249.05103 15.0 15
  250.05649 40.0 40
  252.03365 12.0 12
  252.04984 30.0 30
  253.0472 107.0 107
  253.06102 50.0 50
  254.05389 14.0 14
  264.03424 11.0 11
  265.04776 16.0 16
  265.06552 15.0 15
  266.05984 32.0 32
  266.59833 10.0 10
  267.06467 1000.0 999
  268.06531 113.0 113
  268.08463 17.0 17
  269.05576 21.0 21
  269.08316 21.0 21
  273.05136 11.0 11
  273.12738 30.0 30
  274.06207 10.0 10
  275.06219 16.0 16
  276.0397 14.0 14
  276.05264 10.0 10
  276.06451 10.0 10
  277.04648 47.0 47
  278.04813 22.0 22
  279.0683 14.0 14
  291.01941 10.0 10
  293.03253 13.0 13
//