ACCESSION: MSBNK-RIKEN-PR305546
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: registered in RIKEN PlaSMA

CH$NAME: Kaempferol-3-O-glucoside-7-O-rhamnoside
CH$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 3.665517
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$SPLASH: splash10-053r-0090000000-8bb34082d083d77ce3eb
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  117.03413 6.0 6
  151.00717 9.0 9
  153.0152 8.0 8
  154.03343 8.0 8
  155.04439 6.0 6
  155.06146 6.0 6
  159.03848 10.0 10
  160.04893 9.0 9
  161.9959 8.0 8
  165.01804 20.0 20
  167.04472 5.0 5
  169.06015 9.0 9
  169.06691 37.0 37
  171.04025 8.0 8
  173.02338 7.0 7
  174.02699 15.0 15
  183.04036 23.0 23
  183.04851 6.0 6
  184.04451 9.0 9
  185.05727 8.0 8
  185.06888 7.0 7
  187.03775 11.0 11
  187.04939 7.0 7
  189.0547 22.0 22
  199.03658 6.0 6
  199.04485 6.0 6
  208.00377 6.0 6
  211.04257 14.0 14
  212.05104 8.0 8
  213.0528 23.0 23
  213.06068 14.0 14
  214.02672 35.0 35
  215.03699 18.0 18
  227.03253 111.0 111
  229.03772 8.0 8
  239.02948 10.0 10
  243.01511 8.0 8
  243.03009 28.0 28
  255.02963 672.0 671
  256.03198 88.0 88
  256.47729 5.0 5
  257.04166 26.0 26
  257.05197 8.0 8
  258.0416 9.0 9
  258.05231 7.0 7
  267.4599 7.0 7
  283.02457 1000.0 999
  284.02661 168.0 168
  285.039 350.0 350
  286.04379 50.0 50
  287.04608 19.0 19
//