ACCESSION: MSBNK-RIKEN-PR305605
RECORD_TITLE: Kaempferol-3-O-galactoside-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: registered in RIKEN PlaSMA

CH$NAME: Kaempferol-3-O-galactoside-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.5989
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 593.15119384783

PK$SPLASH: splash10-053r-0190000000-79416a37d6926d23970a
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  93.03201 5.0 5
  93.03876 6.0 6
  108.0128 6.0 6
  120.99467 6.0 6
  133.03041 5.0 5
  142.24712 6.0 6
  143.05537 8.0 8
  145.03104 8.0 8
  148.99017 7.0 7
  149.5692 8.0 8
  150.99654 7.0 7
  151.00891 14.0 14
  151.99879 5.0 5
  152.00514 5.0 5
  154.04361 10.0 10
  155.04486 5.0 5
  159.04486 15.0 15
  161.02541 6.0 6
  165.01671 11.0 11
  165.06027 6.0 6
  167.04834 31.0 31
  169.03603 9.0 9
  169.06174 23.0 23
  169.07095 19.0 19
  170.06551 5.0 5
  171.05023 9.0 9
  183.03745 19.0 19
  183.17014 5.0 5
  184.0479 9.0 9
  185.05852 17.0 17
  186.05138 5.0 5
  187.03903 26.0 26
  188.04262 11.0 11
  189.05444 16.0 16
  189.6409 6.0 6
  195.04234 10.0 10
  197.06371 8.0 8
  200.05026 8.0 8
  203.38217 10.0 10
  204.40608 10.0 10
  211.03334 20.0 20
  211.04553 18.0 18
  213.02161 8.0 8
  213.05249 19.0 19
  214.02643 14.0 14
  215.03996 7.0 7
  216.04356 6.0 6
  217.04918 6.0 6
  221.00349 5.0 5
  227.03467 122.0 122
  228.03508 13.0 13
  229.0455 19.0 19
  239.02428 6.0 6
  241.04837 5.0 5
  243.02025 8.0 8
  243.02956 7.0 7
  243.04056 8.0 8
  255.02936 745.0 744
  255.05377 21.0 21
  256.02942 140.0 140
  257.03995 33.0 33
  257.40164 6.0 6
  267.02426 6.0 6
  274.52612 5.0 5
  283.02435 1000.0 999
  283.05438 10.0 10
  284.0289 230.0 230
  285.03818 307.0 307
  286.03998 44.0 44
  286.05743 16.0 16
  287.04715 7.0 7
  430.10641 6.0 6
  593.14465 71.0 71
//