ACCESSION: MSBNK-RIKEN-PR305842
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$SPLASH: splash10-052f-0090000000-dcc4e209c774307b9b7b
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  96.0218 8.0 8
  98.00773 9.0 9
  108.01961 10.0 10
  115.04452 8.0 8
  124.01165 9.0 9
  125.01797 8.0 8
  126.26404 9.0 9
  127.5042 7.0 7
  130.043 9.0 9
  131.03723 13.0 13
  135.0079 7.0 7
  138.03931 9.0 9
  142.7635 7.0 7
  145.02867 9.0 9
  146.03313 19.0 19
  146.14244 12.0 12
  151.0033 8.0 8
  152.83614 8.0 8
  153.02336 8.0 8
  158.03622 32.0 32
  160.045 8.0 8
  162.03888 11.0 11
  162.99518 8.0 8
  165.02547 8.0 8
  165.05125 6.0 6
  165.66942 6.0 6
  173.02213 7.0 7
  174.02638 59.0 59
  174.03314 140.0 140
  181.70067 7.0 7
  182.73555 9.0 9
  184.83269 10.0 10
  186.03259 73.0 73
  186.43271 7.0 7
  186.81804 9.0 9
  186.99619 7.0 7
  198.02864 15.0 15
  199.03825 8.0 8
  201.0127 17.0 17
  202.026 265.0 265
  203.03009 19.0 19
  203.04189 13.0 13
  203.44353 6.0 6
  204.03104 10.0 10
  213.0128 94.0 94
  213.02553 24.0 24
  214.02419 102.0 102
  214.03772 31.0 31
  215.03339 43.0 43
  216.0061 17.0 17
  220.67523 9.0 9
  224.55127 7.0 7
  225.02414 9.0 9
  225.36087 6.0 6
  226.02676 20.0 20
  227.02687 8.0 8
  228.00714 9.0 9
  228.04327 28.0 28
  229.00858 21.0 21
  229.0217 7.0 7
  229.0479 16.0 16
  230.0211 272.0 272
  230.18262 7.0 7
  231.0265 35.0 35
  231.03654 9.0 9
  232.02562 8.0 8
  239.18671 9.0 9
  241.01385 244.0 244
  241.03194 9.0 9
  242.02071 1000.0 999
  243.02518 265.0 265
  244.02351 65.0 65
  248.90526 9.0 9
  249.5334 8.0 8
  254.0083 8.0 8
  255.02972 7.0 7
  257.01105 158.0 158
  257.04996 13.0 13
  257.93399 8.0 8
  258.0163 860.0 859
  259.01062 42.0 42
  259.01987 157.0 157
  259.04074 7.0 7
  260.01923 15.0 15
  260.03339 9.0 9
  260.07056 11.0 11
  261.96301 8.0 8
  269.01486 15.0 15
  270.01404 246.0 246
  271.0238 45.0 45
  271.06317 8.0 8
  272.02457 92.0 92
  272.03433 123.0 123
  272.91522 6.0 6
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  273.03659 127.0 127
  274.03577 8.0 8
  274.05038 15.0 15
  282.70053 19.0 19
  283.01437 14.0 14
  283.02414 8.0 8
  284.9881 9.0 9
  285.00476 56.0 56
  285.035 7.0 7
  285.04681 9.0 9
  286.00702 258.0 258
  286.01724 174.0 174
  286.03043 38.0 38
  286.43893 14.0 14
  287.01334 129.0 129
  287.0275 56.0 56
  287.05945 65.0 65
  288.04633 7.0 7
  288.06897 15.0 15
  289.06674 6.0 6
  298.01465 7.0 7
  299.01553 15.0 15
  300.02023 11.0 11
  300.0387 7.0 7
  301.01538 13.0 13
  301.03433 172.0 172
  301.7926 12.0 12
  302.01981 6.0 6
  302.04276 24.0 24
  303.02844 9.0 9
  313.9986 56.0 56
  314.99689 15.0 15
  315.02005 56.0 56
  315.04407 33.0 33
  316.01062 16.0 16
  316.0658 8.0 8
  329.02188 28.0 28
  329.03757 6.0 6
  330.03101 7.0 7
  334.52786 8.0 8
  344.04636 8.0 8
//