ACCESSION: MSBNK-RIKEN-PR303312
RECORD_TITLE: NP-000062(6); 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$NAME: NP-000062(6)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.496
CH$SMILES: OC[C@@H]1OC([C@H](O)[C@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)26(40-12)16-20(34)15(25-22(36)18(32)13(7-28)39-25)19(33)14-10(30)5-11(38-24(14)16)8-1-3-9(29)4-2-8/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2/t12-,13+,17-,18+,21+,22-,23-,25?,26?/m1/s1
CH$LINK: INCHIKEY DRLZZQRQMWQRLZ-FBMRRHFKSA-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 3.6386
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 565.155182

PK$SPLASH: splash10-016s-0018890000-c823504b0ec198a7f471
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
  121.02872 9.0 9
  221.0522 5.0 5
  241.12386 7.0 7
  248.55527 8.0 8
  263.06921 10.0 10
  275.75916 5.0 5
  294.05121 36.0 36
  295.04263 9.0 9
  295.06268 105.0 105
  296.05103 6.0 6
  296.06769 34.0 34
  297.06366 6.0 6
  297.53607 5.0 5
  307.06348 125.0 125
  308.05994 9.0 9
  308.07288 20.0 20
  309.0636 14.0 14
  309.07559 6.0 6
  311.93152 7.0 7
  312.91193 6.0 6
  319.05515 13.0 13
  319.08231 9.0 9
  321.07715 25.0 25
  321.09094 8.0 8
  322.08054 11.0 11
  322.09262 5.0 5
  323.08817 6.0 6
  325.0451 8.0 8
  325.07187 183.0 183
  326.06696 6.0 6
  327.05008 6.0 6
  327.06122 8.0 8
  328.05859 6.0 6
  333.06528 14.0 14
  334.08057 15.0 15
  335.09125 9.0 9
  336.0972 6.0 6
  337.00061 7.0 7
  337.05554 24.0 24
  337.07571 95.0 95
  338.08337 25.0 25
  339.07455 8.0 8
  346.08044 7.0 7
  346.75214 9.0 9
  347.07156 8.0 8
  347.08728 7.0 7
  348.09665 11.0 11
  349.05573 37.0 37
  349.07501 47.0 47
  350.02963 10.0 10
  350.07434 19.0 19
  351.06635 16.0 16
  351.08139 20.0 20
  351.09534 17.0 17
  352.09488 14.0 14
  355.08057 51.0 51
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  364.09546 25.0 25
  365.1012 21.0 21
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  379.08148 299.0 299
  380.0903 64.0 64
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  391.08276 100.0 100
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  401.1077 12.0 12
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  409.09161 105.0 105
  409.10361 33.0 33
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  421.09421 45.0 45
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  433.06967 19.0 19
  433.08743 28.0 28
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  445.11444 87.0 87
  445.13681 9.0 9
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  446.09384 22.0 22
  446.12152 36.0 36
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  451.10223 111.0 111
  452.10709 15.0 15
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  458.13455 9.0 9
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  531.13062 11.0 11
  547.14777 383.0 383
  548.1452 146.0 146
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  565.15692 1000.0 999
//