ACCESSION: MSBNK-RIKEN-PR306652
RECORD_TITLE: isorhamnetin-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$NAME: isorhamnetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₂
CH$EXACT_MASS: 478.406
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3
CH$LINK: INCHIKEY CQLRUIIRRZYHHS-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 4.377133
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 477.10384964783

PK$SPLASH: splash10-006x-0290000000-af13ce1cb4248e013387
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  63.0285 8.0 8
  68.99249 6.0 6
  87.88036 6.0 6
  104.87839 5.0 5
  107.00693 11.0 11
  107.01562 13.0 13
  108.01649 12.0 12
  115.06017 5.0 5
  117.92137 6.0 6
  119.04827 6.0 6
  125.0217 12.0 12
  127.05378 22.0 22
  133.0282 32.0 32
  136.01851 5.0 5
  139.77324 5.0 5
  141.42186 5.0 5
  143.00955 6.0 6
  143.04759 44.0 44
  144.05084 9.0 9
  144.21687 6.0 6
  145.02719 34.0 34
  147.00703 10.0 10
  147.04042 46.0 46
  148.02197 6.0 6
  150.99396 13.0 13
  151.00185 30.0 30
  155.04941 50.0 50
  157.02899 25.0 25
  157.03526 7.0 7
  159.04164 16.0 16
  164.00858 9.0 9
  167.95374 5.0 5
  169.02847 10.0 10
  170.03099 7.0 7
  170.03758 6.0 6
  171.03522 19.0 19
  171.04475 76.0 76
  172.04604 13.0 13
  173.02333 39.0 39
  174.0285 11.0 11
  175.03418 67.0 67
  175.04182 18.0 18
  176.04344 6.0 6
  176.06401 6.0 6
  181.02901 5.0 5
  181.47786 6.0 6
  183.0349 13.0 13
  183.04434 7.0 7
  185.02507 12.0 12
  186.02339 5.0 5
  187.03696 59.0 59
  187.04242 37.0 37
  188.03929 5.0 5
  191.4987 5.0 5
  195.04228 10.0 10
  197.01503 9.0 9
  197.02681 45.0 45
  198.03162 27.0 27
  198.04158 9.0 9
  199.03868 317.0 317
  200.01476 12.0 12
  200.04346 62.0 62
  201.01805 149.0 149
  201.0448 15.0 15
  202.019 17.0 17
  202.02866 17.0 17
  203.02908 33.0 33
  203.04341 6.0 6
  211.0416 7.0 7
  212.04289 8.0 8
  213.01999 13.0 13
  214.02602 55.0 55
  214.05341 7.0 7
  215.03534 237.0 237
  216.05286 6.0 6
  217.04239 18.0 18
  225.02284 34.0 34
  226.02647 73.0 73
  227.03317 209.0 209
  228.03616 6.0 6
  228.04875 5.0 5
  229.01556 62.0 62
  229.0327 6.0 6
  230.01459 15.0 15
  230.19749 6.0 6
  238.73659 6.0 6
  239.28717 6.0 6
  242.01868 755.0 754
  243.02829 1000.0 999
  244.0191 28.0 28
  244.03133 124.0 124
  245.03412 36.0 36
  253.00221 9.0 9
  255.03101 17.0 17
  256.03473 5.0 5
  257.02783 9.0 9
  257.04333 79.0 79
  258.04669 9.0 9
  268.16327 10.0 10
  270.01566 501.0 500
  270.03787 9.0 9
  271.02182 860.0 859
  272.02307 134.0 134
  272.0325 51.0 51
  273.01523 7.0 7
  273.03159 13.0 13
  274.02829 6.0 6
  280.99817 6.0 6
  285.04056 172.0 172
  286.043 35.0 35
  299.01578 52.0 52
  299.03223 11.0 11
  300.02856 12.0 12
  320.03055 7.0 7
  477.09485 15.0 15
  477.12097 5.0 5
//