ACCESSION: MSBNK-RIKEN-PR306592
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$SMILES: OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O
CH$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
CH$LINK: INCHIKEY DVGGLGXQSFURLP-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 5.205966
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 593.13006444783

PK$SPLASH: splash10-0a6r-0290000000-06bc01e286b5d757f457
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  91.01385 7.0 7
  93.03205 10.0 10
  97.854 8.0 8
  107.01437 24.0 24
  108.01797 6.0 6
  117.03689 8.0 8
  119.04279 5.0 5
  119.05363 14.0 14
  132.02757 6.0 6
  135.00381 14.0 14
  135.01283 16.0 16
  143.04936 15.0 15
  145.02763 109.0 109
  145.07005 7.0 7
  146.02953 14.0 14
  149.02307 8.0 8
  151.00154 44.0 44
  151.49753 7.0 7
  154.04953 8.0 8
  155.04924 15.0 15
  157.06143 24.0 24
  157.07024 6.0 6
  158.99426 5.0 5
  159.03946 15.0 15
  163.00191 24.0 24
  163.03343 7.0 7
  163.04469 6.0 6
  164.00847 8.0 8
  166.01591 9.0 9
  167.05304 6.0 6
  169.06073 15.0 15
  169.06989 13.0 13
  171.04327 21.0 21
  182.04393 11.0 11
  183.04494 42.0 42
  184.05116 10.0 10
  185.05664 21.0 21
  187.03963 82.0 82
  188.0432 6.0 6
  188.05199 6.0 6
  189.05424 41.0 41
  195.04224 8.0 8
  195.05029 7.0 7
  197.06059 6.0 6
  199.04417 6.0 6
  211.04088 74.0 74
  212.04312 8.0 8
  212.04926 21.0 21
  213.01025 6.0 6
  214.02779 15.0 15
  215.03566 5.0 5
  223.04807 7.0 7
  224.04411 9.0 9
  227.03419 499.0 499
  228.03871 71.0 71
  229.04901 153.0 153
  230.05504 9.0 9
  239.03339 10.0 10
  240.03093 10.0 10
  240.03941 14.0 14
  241.0549 11.0 11
  246.61366 8.0 8
  255.02853 1000.0 999
  256.03235 195.0 195
  257.04303 69.0 69
  257.05783 5.0 5
  267.02661 10.0 10
  267.0372 10.0 10
  284.03073 255.0 255
  285.03415 92.0 92
  285.04553 40.0 40
  286.04504 31.0 31
  287.0473 18.0 18
//