ACCESSION: MSBNK-RIKEN-PR302114
RECORD_TITLE: Quercetin-3-O-glucosyl-6''-acetate; 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$NAME: Quercetin-3-O-glucosyl-6''-acetate
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₃H₂₂O₁₃
CH$EXACT_MASS: 506.416
CH$SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
CH$LINK: INCHIKEY IGLUNMMNDNWZOA-LNNZMUSMSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.419233
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 507.1133172

PK$SPLASH: splash10-0udi-2956000000-b5352a99ea702e5ab98b
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  69.03769 73.0 73
  70.03897 42.0 42
  81.0333 187.0 187
  83.05109 28.0 28
  85.02253 42.0 42
  85.03013 78.0 78
  97.02917 65.0 65
  99.04163 34.0 34
  109.0191 47.0 47
  109.03061 92.0 92
  110.04384 32.0 32
  110.99876 35.0 35
  111.00617 74.0 74
  115.04135 34.0 34
  118.07586 55.0 55
  119.04974 24.0 24
  121.02053 31.0 31
  123.04633 48.0 48
  127.03668 50.0 50
  127.05399 38.0 38
  131.05067 35.0 35
  137.01886 100.0 100
  137.03027 62.0 62
  138.03043 50.0 50
  153.01476 226.0 226
  153.02589 44.0 44
  154.02277 38.0 38
  155.03505 52.0 52
  159.04141 32.0 32
  161.06133 24.0 24
  163.03633 32.0 32
  165.01689 168.0 168
  167.02257 38.0 38
  170.02812 36.0 36
  173.05797 81.0 81
  175.0433 57.0 57
  177.05595 35.0 35
  183.04614 48.0 48
  190.02539 43.0 43
  195.0294 105.0 105
  195.03703 51.0 51
  195.04733 28.0 28
  201.03886 30.0 30
  201.05542 58.0 58
  205.01289 30.0 30
  213.05032 23.0 23
  215.03406 34.0 34
  218.03104 34.0 34
  219.06723 27.0 27
  220.02504 35.0 35
  228.0412 75.0 75
  229.03729 151.0 151
  229.05069 160.0 160
  230.05125 28.0 28
  231.05411 24.0 24
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  243.18655 38.0 38
  247.04193 28.0 28
  247.06036 24.0 24
  248.07774 24.0 24
  257.03964 101.0 101
  257.05243 46.0 46
  258.89072 46.0 46
  260.39908 27.0 27
  274.06036 28.0 28
  275.03616 38.0 38
  284.99802 24.0 24
  285.03503 31.0 31
  285.04962 31.0 31
  303.01248 67.0 67
  303.05298 1000.0 999
  303.12885 23.0 23
  303.15244 47.0 47
  304.02213 39.0 39
  304.06366 69.0 69
  305.03979 30.0 30
  305.05237 39.0 39
  323.05243 27.0 27
  328.07257 77.0 77
  345.05646 44.0 44
  395.55017 27.0 27
//