ACCESSION: MSBNK-RIKEN-PR305817
RECORD_TITLE: Syringetin-3-O-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$NAME: Syringetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₃H₂₄O₁₃
CH$EXACT_MASS: 508.432
CH$SMILES: COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3
CH$LINK: INCHIKEY JMFWYRWPJVEZPV-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 4.373384
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 507.11441434783

PK$SPLASH: splash10-052f-0090000000-3a89488031b6d0e28971
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  84.01385 7.0 7
  119.04759 5.0 5
  125.38456 6.0 6
  127.24556 5.0 5
  130.03845 8.0 8
  131.04546 6.0 6
  135.01849 16.0 16
  138.02618 5.0 5
  142.04199 6.0 6
  143.05319 8.0 8
  146.03104 6.0 6
  146.03848 15.0 15
  148.01663 7.0 7
  150.02611 7.0 7
  151.00322 28.0 28
  155.04498 6.0 6
  158.03883 10.0 10
  159.00262 7.0 7
  159.04901 7.0 7
  162.95825 7.0 7
  162.99536 8.0 8
  163.02852 6.0 6
  171.04433 5.0 5
  172.50566 9.0 9
  174.03011 118.0 118
  174.0414 15.0 15
  175.02945 14.0 14
  175.03902 13.0 13
  176.00882 5.0 5
  178.02827 6.0 6
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  185.01743 14.0 14
  185.02821 21.0 21
  185.96112 7.0 7
  186.02228 21.0 21
  186.0321 25.0 25
  187.04248 7.0 7
  190.02458 11.0 11
  192.00656 5.0 5
  197.01903 9.0 9
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  198.04398 8.0 8
  198.38531 7.0 7
  199.03789 26.0 26
  200.01041 10.0 10
  200.04454 5.0 5
  201.01501 22.0 22
  202.00586 9.0 9
  202.02684 203.0 203
  203.02916 18.0 18
  203.03955 21.0 21
  204.0334 7.0 7
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  213.00999 24.0 24
  213.01985 82.0 82
  214.02646 60.0 60
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  215.03221 35.0 35
  216.03709 7.0 7
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  229.00824 54.0 54
  229.05087 8.0 8
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  241.0153 318.0 318
  242.02122 1000.0 999
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  270.0144 240.0 240
  270.03738 7.0 7
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  271.02536 85.0 85
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  274.04413 19.0 19
  274.06705 6.0 6
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  286.01303 543.0 542
  287.00153 8.0 8
  287.01855 126.0 126
  287.05603 44.0 44
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  299.54764 5.0 5
  300.02469 30.0 30
  300.03876 12.0 12
  301.03281 175.0 175
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  305.60828 5.0 5
  311.30832 9.0 9
  314.0083 33.0 33
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  315.01694 55.0 55
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//