ACCESSION: MSBNK-RIKEN-PR303365
RECORD_TITLE: NP-000002(10); 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$NAME: NP-000002(10)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2
CH$LINK: INCHIKEY FIAAVMJLAGNUKW-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.302967
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 595.1657467

PK$SPLASH: splash10-002b-0016890000-9809f2c19828048d0af2
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
  121.02304 11.0 11
  148.34816 9.0 9
  191.0383 7.0 7
  229.81615 10.0 10
  239.02983 10.0 10
  243.06508 9.0 9
  281.08426 6.0 6
  289.05292 6.0 6
  292.06552 8.0 8
  294.0527 17.0 17
  295.01715 7.0 7
  295.05777 104.0 104
  295.0679 65.0 65
  296.05859 7.0 7
  306.09933 10.0 10
  307.04581 9.0 9
  307.06329 45.0 45
  308.04803 7.0 7
  308.06406 8.0 8
  309.06445 10.0 10
  309.0813 12.0 12
  309.66821 7.0 7
  310.03802 14.0 14
  311.06287 7.0 7
  321.06271 7.0 7
  322.07391 18.0 18
  322.09152 6.0 6
  323.0607 8.0 8
  325.06671 162.0 162
  325.08609 25.0 25
  326.08325 50.0 50
  327.07544 7.0 7
  327.08435 22.0 22
  329.07629 10.0 10
  333.06357 8.0 8
  336.05228 12.0 12
  336.10052 14.0 14
  337.05133 40.0 40
  337.07513 40.0 40
  337.28516 7.0 7
  337.38879 8.0 8
  338.061 11.0 11
  338.08786 37.0 37
  347.08084 8.0 8
  349.07037 132.0 132
  349.08923 11.0 11
  350.0636 11.0 11
  350.08771 6.0 6
  351.07861 52.0 52
  351.10437 24.0 24
  355.04785 8.0 8
  355.07867 30.0 30
  357.0766 10.0 10
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  361.05032 14.0 14
  362.07257 10.0 10
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  365.10446 42.0 42
  366.09784 6.0 6
  366.12543 18.0 18
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  375.08832 30.0 30
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  381.20657 6.0 6
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  391.07858 85.0 85
  392.08072 10.0 10
  392.09207 12.0 12
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  403.13898 6.0 6
  404.08139 24.0 24
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  409.08838 120.0 120
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  421.05817 16.0 16
  421.08856 30.0 30
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  422.11215 7.0 7
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  427.08771 71.0 71
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  428.08051 21.0 21
  428.10687 24.0 24
  430.10828 16.0 16
  431.103 11.0 11
  433.02182 8.0 8
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  436.49051 7.0 7
  439.10416 120.0 120
  440.10376 22.0 22
  445.08737 11.0 11
  445.10403 46.0 46
  445.1362 6.0 6
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  458.12366 50.0 50
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  511.1279 93.0 93
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  513.12964 25.0 25
  523.11353 43.0 43
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  595.10291 25.0 25
  595.16498 1000.0 999
  595.23566 30.0 30
//