ACCESSION: MSBNK-RIKEN-PR302903
RECORD_TITLE: Kaempferol-3-O-glucoside-6''-p-coumaroyl; 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$NAME: Kaempferol-3-O-glucoside-6''-p-coumaroyl
CH$COMPOUND_CLASS: Flavonoid 3-O-p-coumaroyl glycosides
CH$FORMULA: C₃₀H₂₆O₁₃
CH$EXACT_MASS: 594.525
CH$SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
CH$LINK: INCHIKEY DVGGLGXQSFURLP-VWMSDXGPSA-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 5.209317
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 595.1446173

PK$SPLASH: splash10-0002-0920000000-b268e973a648e0bad4fe
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  58.9252 6.0 6
  59.16732 14.0 14
  59.22115 6.0 6
  62.84834 6.0 6
  64.43244 7.0 7
  69.02739 11.0 11
  77.04163 8.0 8
  81.03477 13.0 13
  82.03985 20.0 20
  85.02544 7.0 7
  91.05878 10.0 10
  95.39542 7.0 7
  95.44328 5.0 5
  96.85927 8.0 8
  97.03034 21.0 21
  102.022 6.0 6
  106.63164 6.0 6
  109.02876 14.0 14
  111.01083 6.0 6
  118.98754 13.0 13
  119.03153 15.0 15
  119.04878 193.0 193
  119.06165 9.0 9
  120.04085 6.0 6
  120.05335 12.0 12
  120.06044 10.0 10
  144.21762 6.0 6
  146.78473 8.0 8
  147.0029 7.0 7
  147.02205 16.0 16
  147.04388 1000.0 999
  148.04022 19.0 19
  148.0491 70.0 70
  148.14174 7.0 7
  149.04205 13.0 13
  153.01146 25.0 25
  153.01991 9.0 9
  155.59544 7.0 7
  164.63814 9.0 9
  165.01805 14.0 14
  165.02489 7.0 7
  165.0537 6.0 6
  165.11937 7.0 7
  165.81117 7.0 7
  165.84612 6.0 6
  171.04558 7.0 7
  189.05052 8.0 8
  201.06041 7.0 7
  204.70621 10.0 10
  211.21693 5.0 5
  214.0611 7.0 7
  241.05139 7.0 7
  258.03372 8.0 8
  258.04657 9.0 9
  287.00433 9.0 9
  287.02988 24.0 24
  287.06042 295.0 295
  287.9519 9.0 9
  288.02112 6.0 6
  288.05792 37.0 37
  291.09247 9.0 9
  310.10519 5.0 5
  354.72534 5.0 5
  436.15231 7.0 7
  595.10596 7.0 7
  595.1391 32.0 32
  595.16083 13.0 13
//