ACCESSION: MSBNK-RIKEN-PR310471
RECORD_TITLE: Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha; 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$NAME: Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.664
CH$SMILES: CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3
CH$LINK: INCHIKEY UYVBMGULWGRDQT-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 POSITIVE
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 3.98
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 741.22366

PK$SPLASH: splash10-000i-0190100100-86d969b61ae7df5f4a90
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  71.0452 15.0 2
  71.04932 34.0 4
  85.01721 22.0 3
  85.02853 150.0 17
  86.02901 38.0 4
  95.04774 30.0 3
  103.04044 36.0 4
  113.06544 60.0 7
  117.05259 32.0 4
  117.06001 118.0 14
  127.03489 42.0 5
  129.05467 284.0 33
  137.06285 38.0 4
  145.04704 32.0 4
  147.06129 113.0 13
  147.07182 80.0 9
  147.23045 21.0 2
  152.0085 23.0 3
  153.05234 20.0 2
  159.06851 18.0 2
  163.05165 57.0 7
  163.06267 370.0 43
  164.06122 25.0 3
  169.04465 28.0 3
  171.07097 20.0 2
  172.06538 38.0 4
  189.07143 26.0 3
  195.05878 31.0 4
  195.0733 25.0 3
  201.08495 26.0 3
  203.06137 21.0 2
  213.0692 22.0 3
  213.08984 47.0 5
  238.42162 41.0 5
  239.08058 22.0 3
  239.09029 27.0 3
  243.07396 26.0 3
  257.09268 50.0 6
  257.85596 30.0 3
  261.90552 27.0 3
  273.09348 27.0 3
  273.10239 33.0 4
  275.10983 103.0 12
  275.76321 44.0 5
  283.68033 17.0 2
  286.90164 17.0 2
  286.97733 20.0 2
  287.00201 17.0 2
  287.02377 142.0 16
  287.05679 8645.0 999
  287.96649 29.0 3
  288.05243 1000.0 116
  288.0668 802.0 93
  288.08633 40.0 5
  288.26498 32.0 4
  289.02765 45.0 5
  289.04657 46.0 5
  289.05951 65.0 8
  289.07315 139.0 16
  289.59207 20.0 2
  289.60416 17.0 2
  290.05142 25.0 3
  290.06903 25.0 3
  290.50317 17.0 2
  290.75452 22.0 3
  293.12582 130.0 15
  293.15646 53.0 6
  295.27612 17.0 2
  296.39099 18.0 2
  298.68445 40.0 5
  308.69165 27.0 3
  309.10184 40.0 5
  309.12018 45.0 5
  311.04218 24.0 3
  312.31512 25.0 3
  314.06784 30.0 3
  329.0863 40.0 5
  335.68027 18.0 2
  339.09033 35.0 4
  353.07077 17.0 2
  353.09409 22.0 3
  396.0451 18.0 2
  397.07159 23.0 3
  431.09549 48.0 6
  433.1091 134.0 15
  433.13123 57.0 7
  434.11945 59.0 7
  448.81354 25.0 3
  448.97104 49.0 6
  449.06723 32.0 4
  449.09586 509.0 59
  449.11862 564.0 65
  450.1214 290.0 34
  451.14124 34.0 4
  460.55011 18.0 2
  498.80884 32.0 4
  595.14801 208.0 24
  595.18591 106.0 12
  596.12445 23.0 3
  596.1507 44.0 5
  596.18939 34.0 4
  597.19385 38.0 4
  642.86279 21.0 2
  670.52203 25.0 3
  696.87476 30.0 3
  741.06628 24.0 3
  741.11646 18.0 2
  741.21295 977.0 113
  741.24719 743.0 86
//