ACCESSION: MSBNK-RIKEN-PR306689
RECORD_TITLE: Kaempferol-3-O-glucoside-3''-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$NAME: Kaempferol-3-O-glucoside-3''-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OC2C(O)C(CO)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3
CH$LINK: INCHIKEY YFPYXTNSQOUHPS-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 4.151183
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 593.1511938

PK$SPLASH: splash10-0a6r-0190000000-c10e11356dac3b0e4b4a
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  91.01898 11.0 11
  93.03182 10.0 10
  107.01321 10.0 10
  117.0373 9.0 9
  120.01679 11.0 11
  120.02588 7.0 7
  123.01088 5.0 5
  131.05357 13.0 13
  132.02882 5.0 5
  133.06589 5.0 5
  135.00386 20.0 20
  135.0099 6.0 6
  136.01711 8.0 8
  136.76241 5.0 5
  141.07269 10.0 10
  143.04739 15.0 15
  145.03119 5.0 5
  148.01926 6.0 6
  151.00429 40.0 40
  158.07503 7.0 7
  159.04173 19.0 19
  159.04857 12.0 12
  160.04172 5.0 5
  163.00233 42.0 42
  164.0098 16.0 16
  165.01653 11.0 11
  167.05302 6.0 6
  169.06639 14.0 14
  170.0779 12.0 12
  171.0407 8.0 8
  173.02542 7.0 7
  174.02919 6.0 6
  174.05519 6.0 6
  177.02411 5.0 5
  183.04375 12.0 12
  185.05661 8.0 8
  185.06557 10.0 10
  186.06216 8.0 8
  187.03897 31.0 31
  188.04179 8.0 8
  189.05276 32.0 32
  195.0463 7.0 7
  195.92598 5.0 5
  196.04898 17.0 17
  197.0574 26.0 26
  198.03467 16.0 16
  198.05843 8.0 8
  199.03075 12.0 12
  199.0381 5.0 5
  201.05585 12.0 12
  202.01486 6.0 6
  211.04002 53.0 53
  212.04076 21.0 21
  212.04953 15.0 15
  213.05167 34.0 34
  214.03511 6.0 6
  215.02863 7.0 7
  215.04033 6.0 6
  227.03282 538.0 537
  228.03163 31.0 31
  228.04152 48.0 48
  229.04898 171.0 171
  230.06091 11.0 11
  239.0248 8.0 8
  240.03448 17.0 17
  240.04539 11.0 11
  241.0482 29.0 29
  241.05818 14.0 14
  242.05699 5.0 5
  254.00966 7.0 7
  255.02852 1000.0 999
  256.03452 216.0 216
  257.04465 127.0 127
  258.03867 11.0 11
  258.04846 12.0 12
  267.02298 11.0 11
  284.03174 287.0 287
  285.03659 212.0 212
  286.03345 14.0 14
  286.04288 24.0 24
  593.15253 41.0 41
//