ACCESSION: MSBNK-RIKEN-PR306487
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$SPLASH: splash10-1029-0970000000-9962920e7872e8381772
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  65.00216 13.0 13
  77.03983 13.0 13
  80.02869 10.0 10
  81.0324 9.0 9
  83.01335 130.0 130
  83.02225 12.0 12
  84.0143 9.0 9
  87.00568 12.0 12
  93.03399 51.0 51
  94.00199 9.0 9
  101.28519 8.0 8
  107.01282 339.0 339
  107.17055 9.0 9
  108.00964 33.0 33
  108.01875 95.0 95
  108.98817 8.0 8
  109.00108 8.0 8
  109.02178 10.0 10
  117.03314 13.0 13
  118.84019 8.0 8
  119.04492 17.0 17
  119.05157 17.0 17
  120.01826 9.0 9
  124.01468 112.0 112
  125.02239 536.0 535
  126.02444 9.0 9
  127.02693 9.0 9
  127.03621 16.0 16
  130.03328 9.0 9
  131.05644 10.0 10
  133.02702 401.0 401
  134.0293 22.0 22
  134.03819 22.0 22
  135.00444 28.0 28
  135.0134 18.0 18
  136.01241 174.0 174
  137.01341 13.0 13
  141.06718 21.0 21
  143.04358 75.0 75
  143.05167 108.0 108
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  144.04916 35.0 35
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  145.06377 10.0 10
  147.04616 9.0 9
  149.9929 17.0 17
  151.00159 1000.0 999
  152.0062 71.0 71
  153.01685 19.0 19
  153.06882 10.0 10
  155.0472 31.0 31
  156.05772 11.0 11
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  229.04756 8.0 8
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  240.04002 42.0 42
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  241.05156 34.0 34
  248.22362 9.0 9
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  255.02794 606.0 605
  256.02954 122.0 122
  256.04352 23.0 23
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  267.02899 690.0 689
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//