ACCESSION: MSBNK-RIKEN-PR306941
RECORD_TITLE: isorhamnetin-3-O-galactoside-6''-rhamnoside; 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$NAME: isorhamnetin-3-O-galactoside-6''-rhamnoside
CH$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 4.16575
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$SPLASH: splash10-006t-0192000000-feaccdc60cffea7c3fed
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  73.02645 9.0 9
  107.01532 12.0 12
  115.68291 6.0 6
  121.02705 8.0 8
  128.98726 6.0 6
  135.01134 6.0 6
  145.02864 7.0 7
  148.01779 10.0 10
  151.00432 63.0 63
  152.00264 10.0 10
  155.04498 13.0 13
  155.05057 8.0 8
  157.03372 7.0 7
  161.01909 9.0 9
  162.02934 9.0 9
  164.00633 8.0 8
  165.01265 7.0 7
  167.0433 9.0 9
  167.05022 8.0 8
  171.04332 13.0 13
  172.05914 15.0 15
  175.0345 10.0 10
  183.03893 16.0 16
  184.05409 7.0 7
  188.04889 10.0 10
  190.36481 6.0 6
  192.00459 6.0 6
  199.03642 79.0 79
  199.0453 25.0 25
  200.05096 16.0 16
  201.00948 5.0 5
  201.04776 11.0 11
  204.02946 12.0 12
  207.28036 6.0 6
  211.03191 8.0 8
  211.04459 5.0 5
  212.04289 15.0 15
  215.02492 12.0 12
  215.04013 18.0 18
  216.03296 5.0 5
  219.05341 6.0 6
  224.34444 8.0 8
  226.03378 16.0 16
  227.03305 78.0 78
  227.04791 11.0 11
  228.03606 14.0 14
  229.01292 7.0 7
  230.01213 7.0 7
  239.03195 8.0 8
  241.01759 6.0 6
  242.01045 7.0 7
  242.02776 9.0 9
  243.03056 345.0 345
  243.07779 9.0 9
  243.78546 6.0 6
  244.02576 16.0 16
  244.039 41.0 41
  245.02786 7.0 7
  253.04916 8.0 8
  255.02321 85.0 85
  255.0358 177.0 177
  255.92609 10.0 10
  256.02066 21.0 21
  256.03519 25.0 25
  257.03168 12.0 12
  257.0451 66.0 66
  259.06235 7.0 7
  265.05331 7.0 7
  270.00195 31.0 31
  270.01718 73.0 73
  271.02301 535.0 534
  272.02924 148.0 148
  272.46677 8.0 8
  283.01746 10.0 10
  284.02423 12.0 12
  285.03351 37.0 37
  285.0451 59.0 59
  286.04474 38.0 38
  286.06619 14.0 14
  287.05597 35.0 35
  288.29562 5.0 5
  288.69138 7.0 7
  297.04102 8.0 8
  297.52933 5.0 5
  297.99771 7.0 7
  299.01889 1000.0 999
  300.02484 462.0 462
  301.02286 42.0 42
  301.03329 56.0 56
  302.04449 8.0 8
  314.04062 87.0 87
  314.05743 15.0 15
  315.03375 23.0 23
  315.05185 121.0 121
  316.05673 20.0 20
  500.43741 6.0 6
  615.48297 6.0 6
//