ACCESSION: MSBNK-RIKEN-PR302855
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$SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/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/t13-,15-,17+,18-,21+/m1/s1
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-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 4.025867
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 465.1027525

PK$SPLASH: splash10-0ufr-3983000000-787114f52c19cf0b28bb
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.01725 92.0 92
  67.05285 115.0 115
  81.02894 106.0 106
  81.03607 111.0 111
  85.02959 184.0 184
  93.04073 281.0 281
  95.01685 175.0 175
  95.04143 134.0 134
  111.00815 194.0 194
  121.0265 189.0 189
  121.03413 92.0 92
  127.04335 78.0 78
  137.0204 788.0 787
  138.02962 124.0 124
  145.02611 92.0 92
  153.01465 447.0 447
  153.0231 88.0 88
  156.0551 83.0 83
  163.03915 101.0 101
  163.07822 157.0 157
  164.98607 184.0 184
  165.01237 147.0 147
  165.01971 355.0 355
  167.04927 276.0 276
  173.05135 166.0 166
  201.04608 217.0 217
  201.0607 115.0 115
  202.05557 253.0 253
  205.03165 171.0 171
  211.04158 115.0 115
  213.05382 111.0 111
  219.02478 198.0 198
  219.05424 124.0 124
  220.17584 120.0 120
  228.04048 382.0 382
  229.04758 1000.0 999
  230.05219 101.0 101
  234.0479 106.0 106
  257.04553 83.0 83
  258.05695 83.0 83
  274.06097 143.0 143
  285.04675 92.0 92
  303.02011 134.0 134
  303.03787 493.0 493
  303.0542 613.0 612
  304.05011 184.0 184
  436.41003 143.0 143
//