ACCESSION: MSBNK-RIKEN-PR305666
RECORD_TITLE: Quercetin-3-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: registered in RIKEN PlaSMA

CH$NAME: Quercetin-3-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3
CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-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 4.3614
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 447.09328504783

PK$SPLASH: splash10-00di-0590000000-a8e96db112022fdfa3a2
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  83.01425 17.0 17
  91.01719 5.0 5
  94.00442 6.0 6
  95.01406 10.0 10
  96.01698 6.0 6
  107.01431 100.0 100
  108.02233 71.0 71
  109.02042 9.0 9
  109.02665 39.0 39
  110.03246 12.0 12
  119.01256 33.0 33
  120.01269 14.0 14
  120.02695 12.0 12
  120.0502 10.0 10
  121.02157 19.0 19
  121.02844 95.0 95
  122.0247 5.0 5
  124.01582 26.0 26
  125.01789 7.0 7
  125.04662 8.0 8
  127.05171 22.0 22
  129.03452 5.0 5
  129.0773 6.0 6
  130.04539 10.0 10
  131.05513 7.0 7
  133.02737 6.0 6
  133.9989 8.0 8
  135.00383 18.0 18
  135.04793 9.0 9
  135.96127 6.0 6
  136.0123 25.0 25
  137.02191 5.0 5
  142.04486 9.0 9
  143.04765 46.0 46
  144.04782 6.0 6
  145.02826 23.0 23
  146.03505 6.0 6
  147.00787 12.0 12
  147.0407 8.0 8
  148.01428 89.0 89
  149.01688 7.0 7
  149.02406 22.0 22
  149.99939 5.0 5
  150.02379 7.0 7
  151.00191 132.0 132
  152.00809 20.0 20
  153.0318 9.0 9
  154.04878 5.0 5
  155.04419 21.0 21
  156.04672 17.0 17
  158.03255 12.0 12
  159.0417 28.0 28
  161.01489 8.0 8
  163.00313 73.0 73
  163.03935 7.0 7
  164.00844 6.0 6
  164.01718 16.0 16
  165.02287 9.0 9
  167.05247 16.0 16
  169.02496 6.0 6
  170.02905 16.0 16
  171.03773 40.0 40
  171.04483 28.0 28
  172.01575 7.0 7
  172.04538 12.0 12
  173.02034 8.0 8
  173.02762 11.0 11
  173.05331 12.0 12
  174.02911 10.0 10
  175.0359 49.0 49
  176.03821 6.0 6
  178.99393 12.0 12
  179.00052 9.0 9
  182.03348 35.0 35
  183.03693 28.0 28
  183.04706 55.0 55
  183.84766 8.0 8
  184.05074 7.0 7
  185.02145 13.0 13
  186.02847 12.0 12
  186.99921 18.0 18
  187.03807 78.0 78
  188.06944 8.0 8
  190.99646 11.0 11
  193.00467 8.0 8
  195.0424 5.0 5
  197.02707 14.0 14
  199.03752 190.0 190
  199.06136 7.0 7
  200.03117 7.0 7
  200.45468 8.0 8
  201.0074 6.0 6
  201.01778 21.0 21
  201.04799 5.0 5
  201.05768 11.0 11
  202.01065 7.0 7
  202.02539 17.0 17
  203.02774 29.0 29
  203.03734 30.0 30
  204.03108 5.0 5
  209.02443 6.0 6
  210.02666 22.0 22
  210.04895 11.0 11
  211.03314 32.0 32
  211.05151 17.0 17
  212.02765 8.0 8
  212.04358 55.0 55
  213.01604 34.0 34
  214.02089 28.0 28
  214.08115 6.0 6
  215.01854 9.0 9
  215.03532 89.0 89
  215.69279 6.0 6
  215.98413 5.0 5
  216.00652 5.0 5
  225.01036 6.0 6
  226.02913 42.0 42
  227.03297 133.0 133
  228.03761 37.0 37
  228.05278 15.0 15
  228.23166 8.0 8
  229.00861 22.0 22
  229.01733 25.0 25
  229.03448 10.0 10
  229.05762 8.0 8
  230.01201 7.0 7
  235.70401 8.0 8
  241.01173 17.0 17
  242.00026 7.0 7
  242.01884 56.0 56
  243.006 7.0 7
  243.02786 393.0 393
  244.0303 49.0 49
  244.04778 15.0 15
  245.0238 19.0 19
  245.04268 14.0 14
  246.05424 17.0 17
  246.06381 11.0 11
  247.05663 8.0 8
  253.01097 6.0 6
  253.09781 8.0 8
  254.00885 6.0 6
  255.02838 309.0 309
  256.01331 7.0 7
  256.03119 86.0 86
  257.02359 7.0 7
  257.03525 9.0 9
  261.82797 8.0 8
  269.01028 8.0 8
  270.00668 5.0 5
  270.66003 5.0 5
  271.02362 1000.0 999
  272.02106 83.0 83
  272.03619 26.0 26
  273.02621 9.0 9
  273.03937 10.0 10
  283.75217 7.0 7
  284.02866 6.0 6
  299.01471 36.0 36
  300.02814 9.0 9
  301.01395 6.0 6
  301.0239 7.0 7
  328.98386 10.0 10
  357.55566 7.0 7
  387.76981 11.0 11
//