ACCESSION: MSBNK-RIKEN-PR306447
RECORD_TITLE: Datiscetin-3-O-rutinoside; 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$NAME: Datiscetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: INCHIKEY BJJCTXDEJUWVIC-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 4.099083
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 593.15119384783

PK$SPLASH: splash10-0pxr-0960000000-4dfd443364e448163ba9
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  56.16376 10.0 10
  63.02352 20.0 20
  65.00185 41.0 41
  65.00774 11.0 11
  79.01152 13.0 13
  80.22335 14.0 14
  81.03468 19.0 19
  83.01159 136.0 136
  88.04455 18.0 18
  94.00292 10.0 10
  94.01323 21.0 21
  96.02387 10.0 10
  99.78641 16.0 16
  107.0121 352.0 352
  108.01637 54.0 54
  108.02441 27.0 27
  119.05276 27.0 27
  124.01485 87.0 87
  125.02271 523.0 522
  125.03526 24.0 24
  126.02415 13.0 13
  126.89102 10.0 10
  127.65408 15.0 15
  129.0321 13.0 13
  129.06462 11.0 11
  129.06952 10.0 10
  131.04671 20.0 20
  131.05115 7.0 7
  133.02893 286.0 286
  134.03217 52.0 52
  135.00481 43.0 43
  136.0153 175.0 175
  137.01398 10.0 10
  137.02353 19.0 19
  139.05466 15.0 15
  141.03511 11.0 11
  143.04794 273.0 273
  144.05208 9.0 9
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  151.00197 1000.0 999
  151.05737 14.0 14
  152.00688 48.0 48
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  229.04674 58.0 58
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  240.04745 11.0 11
  241.04565 46.0 46
  255.02919 399.0 399
  255.04359 65.0 65
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  257.03851 35.0 35
  257.05051 12.0 12
  266.01752 14.0 14
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  268.02774 40.0 40
  268.03894 49.0 49
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  284.02878 115.0 115
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  285.04285 173.0 173
  285.06467 12.0 12
  286.04022 41.0 41
  287.02188 10.0 10
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  314.82263 16.0 16
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//