ACCESSION: MSBNK-RIKEN-PR309303
RECORD_TITLE: Vicenin 2; 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: Annotation level-1

CH$NAME: Vicenin 2
CH$COMPOUND_CLASS: Flavone C,C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5
CH$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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.3
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 593.15119

PK$SPLASH: splash10-0006-0006290000-cbd0c8975e1109bcbd4c
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  101.02475 27.0 4
  115.50153 20.0 3
  161.02048 28.0 4
  176.03958 21.0 3
  179.32487 21.0 3
  204.19168 18.0 3
  217.05678 23.0 4
  221.05363 25.0 4
  222.54968 23.0 4
  241.00842 22.0 3
  241.89903 20.0 3
  243.07683 24.0 4
  244.39258 18.0 3
  251.07791 25.0 4
  252.07289 28.0 4
  279.06387 18.0 3
  281.04779 36.0 6
  283.06699 24.0 4
  289.58295 22.0 3
  289.90375 28.0 4
  296.06931 67.0 11
  297.05508 24.0 4
  297.07544 191.0 30
  298.07736 71.0 11
  299.08673 28.0 4
  304.0827 18.0 3
  307.05368 44.0 7
  309.06625 41.0 6
  311.0481 72.0 11
  311.06128 27.0 4
  312.05106 24.0 4
  312.07007 21.0 3
  321.0715 45.0 7
  323.05499 18.0 3
  324.05786 73.0 12
  325.05249 21.0 3
  325.07385 353.0 56
  326.06613 18.0 3
  326.49771 25.0 4
  336.08643 37.0 6
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  337.07153 28.0 4
  337.08984 22.0 3
  341.05743 20.0 3
  349.07025 51.0 8
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  353.06445 1395.0 220
  354.05942 149.0 23
  354.0722 269.0 42
  354.08789 60.0 9
  355.07159 42.0 7
  355.08875 18.0 3
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  383.07608 1161.0 183
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  384.08542 221.0 35
  385.09488 51.0 8
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  395.07391 98.0 15
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  425.0889 111.0 18
  426.06369 21.0 3
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  462.26163 43.0 7
  465.12717 18.0 3
  467.07529 18.0 3
  473.10529 694.0 109
  474.09781 65.0 10
  474.11432 117.0 18
  475.12424 27.0 4
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  503.12335 80.0 13
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  515.0611 25.0 4
  533.11957 29.0 5
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  545.72839 21.0 3
  575.14001 38.0 6
  575.16595 21.0 3
  576.13275 70.0 11
  578.71313 20.0 3
  593.15186 6336.0 999
//