ACCESSION: MSBNK-RIKEN-PR306997
RECORD_TITLE: Kaempferol-3-O-glucoside-2''-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$NAME: Kaempferol-3-O-glucoside-2''-p-coumaroyl
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₃₀H₂₆O₁₃
CH$EXACT_MASS: 594.525
CH$SMILES: OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C1O
CH$IUPAC: InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2
CH$LINK: INCHIKEY IKONEAPXVKTZFF-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 5.31575
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$SPLASH: splash10-002r-0790000000-0ab935f27aa86a6d4b4d
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  63.02151 13.0 13
  83.00948 42.0 42
  83.01919 25.0 25
  103.05974 21.0 21
  105.02922 25.0 25
  107.01266 120.0 120
  107.01971 33.0 33
  108.01648 16.0 16
  109.02567 38.0 38
  109.0332 36.0 36
  117.03363 98.0 98
  119.04659 53.0 53
  119.05696 14.0 14
  120.02246 17.0 17
  131.04552 32.0 32
  133.02892 16.0 16
  135.00786 106.0 106
  135.21609 14.0 14
  136.01646 22.0 22
  138.02612 13.0 13
  143.05257 15.0 15
  145.02783 572.0 571
  145.0641 15.0 15
  145.07472 13.0 13
  146.03337 61.0 61
  147.00822 42.0 42
  150.99706 68.0 68
  151.00363 224.0 224
  152.00595 60.0 60
  154.04678 42.0 42
  155.04187 18.0 18
  155.05209 17.0 17
  156.05096 14.0 14
  157.03474 15.0 15
  157.06148 29.0 29
  158.03435 41.0 41
  159.04279 13.0 13
  159.04872 15.0 15
  160.46466 18.0 18
  161.05956 17.0 17
  163.00592 122.0 122
  163.04115 16.0 16
  163.04547 34.0 34
  164.00314 46.0 46
  164.0112 32.0 32
  164.01556 15.0 15
  166.02785 25.0 25
  167.05157 15.0 15
  169.06566 57.0 57
  171.04291 34.0 34
  173.02309 13.0 13
  173.06279 19.0 19
  174.0303 54.0 54
  180.05055 16.0 16
  183.0405 28.0 28
  184.04695 17.0 17
  185.05367 108.0 108
  185.06364 130.0 130
  187.03867 216.0 216
  192.00049 17.0 17
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  196.05495 22.0 22
  197.06564 18.0 18
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  211.03632 75.0 75
  212.04602 60.0 60
  212.0593 13.0 13
  213.02914 23.0 23
  213.04268 17.0 17
  213.0571 62.0 62
  214.06364 15.0 15
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  216.0347 26.0 26
  223.04118 14.0 14
  227.03175 292.0 292
  228.03738 52.0 52
  229.03926 231.0 231
  229.04984 431.0 431
  231.04648 31.0 31
  239.02652 34.0 34
  239.03818 33.0 33
  241.03519 22.0 22
  241.04701 20.0 20
  241.062 18.0 18
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  243.03487 34.0 34
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  255.02603 157.0 157
  255.06537 15.0 15
  256.02988 78.0 78
  256.04123 23.0 23
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  257.04541 309.0 309
  258.04248 15.0 15
  258.05435 20.0 20
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  267.03558 18.0 18
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  284.02945 31.0 31
  285.03836 1000.0 999
  286.02902 72.0 72
  286.0549 54.0 54
  297.03238 25.0 25
//