ACCESSION: MSBNK-RIKEN-PR306525
RECORD_TITLE: Quercetin-3-O-glucoside; 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$NAME: Quercetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.379
CH$SMILES: OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-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 4.0272
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 463.08819964783

PK$SPLASH: splash10-00di-0390000000-c1a1f61eda0bbb5ce1b2
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  63.0251 7.0 7
  83.01309 15.0 15
  107.00739 10.0 10
  107.01334 23.0 23
  108.02022 46.0 46
  109.0297 16.0 16
  112.80923 12.0 12
  114.03747 6.0 6
  115.06329 7.0 7
  119.01413 11.0 11
  120.01823 24.0 24
  127.04871 10.0 10
  133.02489 12.0 12
  135.0081 13.0 13
  136.01007 25.0 25
  140.06531 5.0 5
  145.02933 8.0 8
  146.03331 11.0 11
  147.01016 10.0 10
  148.00845 28.0 28
  148.01521 43.0 43
  149.02039 11.0 11
  149.0311 5.0 5
  150.02548 11.0 11
  151.00072 96.0 96
  154.04272 5.0 5
  155.0359 5.0 5
  155.05113 10.0 10
  156.05968 10.0 10
  158.03563 44.0 44
  159.04401 13.0 13
  161.01442 6.0 6
  161.02611 7.0 7
  162.99748 14.0 14
  164.00854 61.0 61
  169.03401 9.0 9
  171.04021 23.0 23
  171.04955 22.0 22
  173.02527 22.0 22
  173.05234 7.0 7
  174.03358 10.0 10
  175.02748 9.0 9
  175.0416 17.0 17
  178.02766 7.0 7
  178.99956 6.0 6
  181.02626 8.0 8
  182.03615 12.0 12
  183.04016 21.0 21
  183.05017 21.0 21
  184.04839 6.0 6
  185.01808 6.0 6
  186.01872 7.0 7
  187.03432 34.0 34
  188.04416 19.0 19
  191.00101 9.0 9
  195.03873 7.0 7
  197.02632 31.0 31
  198.02335 9.0 9
  198.0332 7.0 7
  199.03426 79.0 79
  199.04138 33.0 33
  199.05603 10.0 10
  199.3614 6.0 6
  200.03513 5.0 5
  200.04681 11.0 11
  201.01387 54.0 54
  201.02921 11.0 11
  201.05705 21.0 21
  202.02229 20.0 20
  202.02959 6.0 6
  203.03233 24.0 24
  210.03667 14.0 14
  211.03857 23.0 23
  212.03416 11.0 11
  213.01967 19.0 19
  214.02107 10.0 10
  214.03339 8.0 8
  215.03221 58.0 58
  215.04034 26.0 26
  216.03815 10.0 10
  225.00706 7.0 7
  226.02469 63.0 63
  227.03378 164.0 164
  228.02872 12.0 12
  228.65858 6.0 6
  228.99481 5.0 5
  229.01068 29.0 29
  229.02434 8.0 8
  229.04063 8.0 8
  230.13876 6.0 6
  240.04167 10.0 10
  241.00703 41.0 41
  241.017 41.0 41
  242.01138 14.0 14
  242.02402 42.0 42
  243.0276 420.0 420
  244.03494 73.0 73
  244.23524 7.0 7
  245.04869 21.0 21
  251.98642 6.0 6
  253.01454 6.0 6
  255.02959 231.0 231
  255.30478 9.0 9
  256.03125 29.0 29
  256.04068 13.0 13
  257.04068 9.0 9
  258.64059 9.0 9
  259.02039 7.0 7
  266.01746 9.0 9
  270.0105 5.0 5
  270.02588 7.0 7
  271.02338 1000.0 999
  272.01434 16.0 16
  272.03064 109.0 109
  273.02264 25.0 25
  273.03796 8.0 8
  283.01755 6.0 6
  299.01379 17.0 17
  300.01559 5.0 5
  300.03046 21.0 21
  302.01053 9.0 9
  463.07953 5.0 5
//