ACCESSION: MSBNK-RIKEN-PR307012
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$SPLASH: splash10-000i-0890000000-5cf21fa147fd5586ae40
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  63.02422 13.0 13
  65.041 20.0 20
  91.01552 15.0 15
  93.0329 44.0 44
  94.03317 24.0 24
  100.01349 15.0 15
  104.8112 14.0 14
  107.01144 72.0 72
  107.0201 31.0 31
  108.01296 13.0 13
  108.01973 16.0 16
  108.02495 13.0 13
  109.03002 22.0 22
  117.03672 92.0 92
  118.03257 14.0 14
  119.00605 18.0 18
  119.04699 79.0 79
  121.03438 25.0 25
  123.00546 36.0 36
  130.04536 33.0 33
  131.04486 11.0 11
  132.0459 15.0 15
  133.02443 12.0 12
  135.00679 92.0 92
  136.00572 18.0 18
  141.06996 15.0 15
  143.04678 23.0 23
  144.05042 23.0 23
  145.02933 319.0 319
  145.06476 28.0 28
  146.033 42.0 42
  147.00362 28.0 28
  151.00128 252.0 252
  152.00603 28.0 28
  153.02353 16.0 16
  156.06474 12.0 12
  157.02328 15.0 15
  157.0685 59.0 59
  158.04381 25.0 25
  158.06859 13.0 13
  159.03746 24.0 24
  159.04886 48.0 48
  160.04327 16.0 16
  160.05249 11.0 11
  163.00275 119.0 119
  163.03978 26.0 26
  164.00269 29.0 29
  165.01949 48.0 48
  167.04967 29.0 29
  168.0538 13.0 13
  169.0593 30.0 30
  170.03001 13.0 13
  170.06328 12.0 12
  171.03346 19.0 19
  171.04514 102.0 102
  172.04292 22.0 22
  173.06677 12.0 12
  174.02342 24.0 24
  183.05913 17.0 17
  184.04614 11.0 11
  185.02547 11.0 11
  185.05931 197.0 197
  187.03241 47.0 47
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  189.05472 13.0 13
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  195.04735 48.0 48
  195.52782 21.0 21
  196.0632 14.0 14
  197.05579 53.0 53
  197.06277 21.0 21
  198.03264 14.0 14
  199.03987 69.0 69
  201.05125 12.0 12
  211.03416 38.0 38
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  212.05064 14.0 14
  213.04544 56.0 56
  213.05734 76.0 76
  214.02461 16.0 16
  214.05937 24.0 24
  215.03844 50.0 50
  225.56473 14.0 14
  226.69366 11.0 11
  227.03027 115.0 115
  229.0475 375.0 375
  230.05278 84.0 84
  239.02275 29.0 29
  239.03166 69.0 69
  240.04311 75.0 75
  240.93956 14.0 14
  241.05109 39.0 39
  255.01834 45.0 45
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  255.0424 45.0 45
  256.02603 53.0 53
  257.04312 362.0 362
  258.04822 29.0 29
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  267.01968 19.0 19
  267.03439 43.0 43
  268.04425 16.0 16
  269.02219 13.0 13
  283.02795 18.0 18
  284.04379 48.0 48
  285.03799 1000.0 999
  286.04099 56.0 56
  287.03525 13.0 13
//