ACCESSION: MSBNK-RIKEN-PR310916
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$SMILES: O=C3C(OC1OC(CO)C(O)C(O)C1(O))=C(OC4=CC(OC2OC(C)C(O)C(O)C2(O))=CC(O)=C34)C5=CC=C(O)C=C5
CH$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 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 3.7
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 595.16575

PK$SPLASH: splash10-000i-0090310000-66c2d17d598d82d7d8f7
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  71.05125 40.0 6
  85.02411 77.0 12
  97.02911 18.0 3
  127.0343 21.0 3
  127.04119 22.0 3
  148.14018 20.0 3
  157.49857 39.0 6
  213.05237 25.0 4
  217.85356 20.0 3
  241.03377 43.0 7
  286.99078 34.0 5
  287.01303 96.0 15
  287.05563 6496.0 999
  287.35257 18.0 3
  288.03351 68.0 10
  288.06076 1141.0 175
  289.05133 27.0 4
  289.06476 126.0 19
  290.06454 66.0 10
  292.56781 18.0 3
  292.83505 17.0 3
  292.98181 19.0 3
  300.07507 47.0 7
  303.05432 20.0 3
  350.8175 18.0 3
  351.20377 30.0 5
  359.07043 24.0 4
  395.03281 23.0 4
  431.10052 20.0 3
  433.06427 20.0 3
  433.11429 2288.0 352
  433.37033 24.0 4
  433.504 20.0 3
  434.11533 466.0 72
  434.14142 31.0 5
  434.28479 30.0 5
  435.10507 38.0 6
  435.1199 23.0 4
  436.11316 19.0 3
  436.1279 67.0 10
  449.11108 23.0 4
  471.73276 26.0 4
  594.69525 17.0 3
  595.08942 22.0 3
  595.12994 143.0 22
  595.16522 1060.0 163
//