ACCESSION: MSBNK-RIKEN-PR306961
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$SPLASH: splash10-006t-0192000000-f9118c37b8f98e94e4b7
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  79.01933 8.0 8
  101.03902 7.0 7
  107.00703 7.0 7
  107.01346 20.0 20
  119.01699 9.0 9
  136.01564 6.0 6
  141.63582 5.0 5
  145.02621 14.0 14
  145.03453 5.0 5
  146.00876 7.0 7
  147.04257 7.0 7
  149.02003 6.0 6
  150.99663 49.0 49
  151.00543 39.0 39
  152.00569 8.0 8
  158.03185 8.0 8
  159.04785 6.0 6
  163.00017 8.0 8
  163.00897 16.0 16
  164.00406 6.0 6
  167.04286 13.0 13
  169.02251 6.0 6
  171.04749 8.0 8
  171.26538 6.0 6
  174.02715 8.0 8
  174.74767 11.0 11
  175.03845 6.0 6
  175.0475 6.0 6
  175.07451 10.0 10
  175.51143 7.0 7
  176.05367 6.0 6
  183.04231 14.0 14
  185.02641 11.0 11
  186.02905 8.0 8
  187.02625 6.0 6
  192.00238 14.0 14
  194.23119 6.0 6
  194.44843 9.0 9
  197.37802 6.0 6
  199.03818 20.0 20
  200.0545 17.0 17
  200.22003 6.0 6
  201.01094 7.0 7
  203.03552 16.0 16
  206.80688 7.0 7
  209.01543 6.0 6
  210.06447 8.0 8
  211.03349 14.0 14
  212.05008 5.0 5
  215.03735 45.0 45
  216.03365 11.0 11
  217.05063 12.0 12
  220.67827 9.0 9
  221.35783 6.0 6
  226.02246 12.0 12
  227.02838 86.0 86
  227.04079 17.0 17
  228.04105 16.0 16
  228.08226 7.0 7
  229.01123 8.0 8
  229.05376 5.0 5
  230.01778 6.0 6
  232.02779 6.0 6
  238.86784 8.0 8
  242.02371 20.0 20
  242.04945 5.0 5
  243.03043 333.0 333
  243.05743 6.0 6
  244.03394 33.0 33
  245.03752 33.0 33
  248.82903 8.0 8
  255.02351 127.0 127
  255.03345 88.0 88
  255.98782 6.0 6
  256.01859 7.0 7
  256.03363 20.0 20
  257.02551 7.0 7
  257.04535 118.0 118
  257.42337 5.0 5
  258.05716 7.0 7
  270.00983 18.0 18
  270.02026 42.0 42
  270.04382 8.0 8
  271.0249 731.0 730
  271.15143 5.0 5
  272.02829 171.0 171
  272.67377 5.0 5
  273.01532 13.0 13
  273.0242 14.0 14
  273.03845 22.0 22
  274.02951 10.0 10
  279.04593 7.0 7
  281.84061 7.0 7
  284.04248 8.0 8
  285.03836 141.0 141
  285.98184 8.0 8
  286.04761 29.0 29
  288.07397 7.0 7
  288.59149 7.0 7
  295.70731 14.0 14
  299.01813 1000.0 999
  300.02393 494.0 494
  301.02823 89.0 89
  301.33939 8.0 8
  301.53464 6.0 6
  302.04407 11.0 11
  305.46103 5.0 5
  313.03934 7.0 7
  314.04257 154.0 154
  315.0437 83.0 83
  316.04669 19.0 19
  316.06256 20.0 20
//