ACCESSION: MSBNK-RIKEN-PR305491
RECORD_TITLE: isorhamnetin-3-O-rutinoside; 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$NAME: isorhamnetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₆
CH$EXACT_MASS: 624.548
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-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 4.19645
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 623.16175854783

PK$SPLASH: splash10-0fka-0092000000-0973a1dff3fca14941b7
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  61.30522 6.0 6
  108.01826 11.0 11
  117.03009 7.0 7
  119.0501 6.0 6
  147.00827 6.0 6
  151.00339 47.0 47
  153.02162 11.0 11
  163.00298 21.0 21
  164.00517 6.0 6
  166.0961 7.0 7
  175.03323 12.0 12
  176.04483 5.0 5
  183.75027 8.0 8
  186.76678 6.0 6
  199.0372 28.0 28
  199.04663 14.0 14
  200.03433 8.0 8
  201.00732 6.0 6
  202.01717 9.0 9
  203.04269 5.0 5
  204.04092 9.0 9
  206.58936 8.0 8
  209.02335 5.0 5
  211.03185 15.0 15
  214.01877 5.0 5
  215.02994 7.0 7
  215.03688 16.0 16
  226.02547 12.0 12
  227.03497 61.0 61
  228.03653 31.0 31
  230.01785 5.0 5
  230.02463 12.0 12
  232.05025 6.0 6
  240.03728 6.0 6
  242.02711 22.0 22
  242.05421 6.0 6
  243.02771 349.0 349
  244.03401 81.0 81
  245.04979 6.0 6
  248.02011 7.0 7
  254.01434 31.0 31
  255.02779 278.0 278
  255.04176 39.0 39
  256.02731 43.0 43
  257.03732 28.0 28
  257.0484 42.0 42
  258.01709 14.0 14
  258.04578 14.0 14
  270.00876 59.0 59
  270.01755 19.0 19
  270.28027 7.0 7
  271.02298 1000.0 999
  271.98688 7.0 7
  272.03098 130.0 130
  272.04059 32.0 32
  273.28241 8.0 8
  274.03146 6.0 6
  278.83646 9.0 9
  283.02704 11.0 11
  284.03287 7.0 7
  285.03815 154.0 154
  286.03702 9.0 9
  286.04901 28.0 28
  287.0509 11.0 11
  287.06039 9.0 9
  288.05844 21.0 21
  299.01797 835.0 834
  300.02527 729.0 728
  300.79462 6.0 6
  301.00693 6.0 6
  301.01974 25.0 25
  301.03259 82.0 82
  302.04541 10.0 10
  314.02502 11.0 11
  314.04321 52.0 52
  315.04324 38.0 38
  315.05566 76.0 76
  316.04166 11.0 11
  316.06122 9.0 9
  316.67529 6.0 6
  317.0463 14.0 14
  318.0578 6.0 6
  402.78992 8.0 8
//