ACCESSION: MSBNK-RIKEN-PR305792
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$SPLASH: splash10-052f-0090000000-b7746e73921aed120916
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  67.0166 7.0 7
  83.01341 7.0 7
  84.59229 7.0 7
  91.01522 12.0 12
  120.02265 8.0 8
  123.0122 7.0 7
  130.03395 9.0 9
  130.04105 16.0 16
  133.0256 7.0 7
  135.01385 7.0 7
  135.04726 10.0 10
  136.01541 7.0 7
  141.02855 11.0 11
  143.04764 7.0 7
  146.03027 23.0 23
  146.04196 8.0 8
  148.33676 8.0 8
  149.02286 11.0 11
  151.00047 12.0 12
  152.00398 8.0 8
  158.03476 23.0 23
  159.04361 7.0 7
  161.02315 6.0 6
  162.99786 10.0 10
  171.03255 9.0 9
  171.03847 8.0 8
  174.02089 29.0 29
  174.0291 121.0 121
  175.03714 24.0 24
  176.00212 6.0 6
  178.19377 6.0 6
  186.02791 48.0 48
  186.03455 21.0 21
  187.03856 34.0 34
  189.02072 9.0 9
  193.0101 7.0 7
  197.01993 10.0 10
  198.02161 9.0 9
  198.02943 19.0 19
  199.03152 8.0 8
  199.04103 7.0 7
  200.0182 7.0 7
  200.04114 9.0 9
  201.01962 6.0 6
  201.77106 10.0 10
  202.02649 208.0 208
  203.02977 50.0 50
  203.04442 6.0 6
  204.00943 9.0 9
  213.01222 47.0 47
  213.02095 93.0 93
  214.02504 103.0 103
  215.02277 21.0 21
  215.03595 9.0 9
  216.00032 8.0 8
  217.02477 7.0 7
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  223.01878 8.0 8
  226.02449 8.0 8
  227.03316 11.0 11
  228.04474 10.0 10
  228.99948 8.0 8
  229.01669 43.0 43
  230.01973 285.0 285
  231.02382 67.0 67
  232.02931 18.0 18
  239.02278 8.0 8
  239.99901 9.0 9
  241.00801 173.0 173
  241.01598 233.0 233
  241.91219 6.0 6
  242.02141 1000.0 999
  242.99001 10.0 10
  243.02771 231.0 231
  244.03503 32.0 32
  245.04048 8.0 8
  253.38445 12.0 12
  256.95404 9.0 9
  257.00507 107.0 107
  257.01685 25.0 25
  257.0426 9.0 9
  257.05615 9.0 9
  258.01651 940.0 939
  258.90829 8.0 8
  259.02103 174.0 174
  261.02264 7.0 7
  267.99954 12.0 12
  269.01007 15.0 15
  270.0061 44.0 44
  270.02039 188.0 188
  271.01495 36.0 36
  271.02972 7.0 7
  271.71198 7.0 7
  272.02734 194.0 194
  272.03955 86.0 86
  273.01849 10.0 10
  273.04123 123.0 123
  273.05368 26.0 26
  274.04163 38.0 38
  282.0174 6.0 6
  284.99622 18.0 18
  285.01016 7.0 7
  286.01221 555.0 554
  287.01236 115.0 115
  287.05081 59.0 59
  288.01651 29.0 29
  288.0495 7.0 7
  288.05899 8.0 8
  298.00488 16.0 16
  298.01773 37.0 37
  299.02264 41.0 41
  300.02475 65.0 65
  300.9874 8.0 8
  301.03235 112.0 112
  301.04758 46.0 46
  302.04642 36.0 36
  303.04163 34.0 34
  313.03561 7.0 7
  314.0014 36.0 36
  314.55612 8.0 8
  315.00989 93.0 93
  316.05844 15.0 15
  317.02649 6.0 6
  325.65964 13.0 13
  327.00684 9.0 9
  328.20432 7.0 7
  329.03458 44.0 44
  330.03638 17.0 17
  331.02835 26.0 26
  332.03897 9.0 9
  357.02753 7.0 7
//