ACCESSION: MSBNK-RIKEN-PR309243
RECORD_TITLE: Kaempferol-3-O-glucoside-7-O-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: Annotation level-1

CH$NAME: Kaempferol-3-O-glucoside-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: INCHIKEY JYXSWDCPHRTYGU-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.67
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 593.15119

PK$SPLASH: splash10-000x-0090780000-341f2fe7794b351f5333
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  73.1287 18.0 2
  110.07018 31.0 4
  151.0025 45.0 5
  157.77124 18.0 2
  163.00583 25.0 3
  169.0715 20.0 2
  172.16606 20.0 2
  173.0542 24.0 3
  179.0007 23.0 3
  208.02985 18.0 2
  213.0513 52.0 6
  214.06508 49.0 6
  215.03659 57.0 7
  217.05009 29.0 3
  227.0191 26.0 3
  227.03197 31.0 4
  228.03763 26.0 3
  242.05078 42.0 5
  243.02686 59.0 7
  243.05394 22.0 3
  245.03709 21.0 2
  255.01979 23.0 3
  255.03426 20.0 2
  255.06924 73.0 9
  256.03439 23.0 3
  257.04587 21.0 2
  258.02911 20.0 2
  259.05225 22.0 3
  260.95114 26.0 3
  279.47714 20.0 2
  283.02322 2998.0 355
  284.02597 855.0 101
  284.04813 25.0 3
  284.54776 28.0 3
  285.03806 3895.0 461
  285.07132 20.0 2
  286.03476 163.0 19
  286.04398 493.0 58
  286.66266 20.0 2
  287.03043 64.0 8
  287.05081 93.0 11
  309.03458 21.0 2
  322.3353 18.0 2
  323.24792 18.0 2
  323.6055 21.0 2
  325.04538 33.0 4
  327.04562 28.0 3
  327.06262 20.0 2
  327.09186 41.0 5
  328.04764 23.0 3
  357.05472 25.0 3
  364.74561 20.0 2
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  421.01202 18.0 2
  430.08884 2171.0 257
  430.12769 27.0 3
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  431.09561 2329.0 276
  432.09521 338.0 40
  432.11649 87.0 10
  433.08969 70.0 8
  435.10895 18.0 2
  441.23795 18.0 2
  447.09082 1733.0 205
  448.06207 28.0 3
  448.08246 107.0 13
  448.09863 229.0 27
  448.58377 19.0 2
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  449.11987 25.0 3
  449.18274 19.0 2
  470.1532 32.0 4
  473.09924 18.0 2
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  545.2254 23.0 3
  591.1615 25.0 3
  593.05457 26.0 3
  593.14941 8438.0 999
//