ACCESSION: MSBNK-RIKEN-PR301915
RECORD_TITLE: Kaempferol-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$NAME: Kaempferol-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
CH$LINK: INCHIKEY JPUKWEQWGBDDQB-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 4.317833
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 449.1078379

PK$SPLASH: splash10-0f79-0980000000-ad7bc614b19e5e35b772
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  68.99902 50.0 50
  81.02953 77.0 77
  85.02925 53.0 53
  97.02891 62.0 62
  105.02779 128.0 128
  105.03565 56.0 56
  115.0592 68.0 68
  121.03053 181.0 181
  123.93264 59.0 59
  129.07243 59.0 59
  131.0491 98.0 98
  136.01547 74.0 74
  137.02209 107.0 107
  147.03725 104.0 104
  152.00906 125.0 125
  152.99675 56.0 56
  153.01825 858.0 857
  154.02708 261.0 261
  157.02168 56.0 56
  157.07056 56.0 56
  160.0322 59.0 59
  161.05505 68.0 68
  162.06067 62.0 62
  163.03726 50.0 50
  165.00774 74.0 74
  165.01573 50.0 50
  166.02405 104.0 104
  166.58318 59.0 59
  169.07132 83.0 83
  185.04613 98.0 98
  185.05884 139.0 139
  203.06436 50.0 50
  203.07582 62.0 62
  213.03366 62.0 62
  213.05141 199.0 199
  213.0645 95.0 95
  214.05635 59.0 59
  216.03075 71.0 71
  229.06239 113.0 113
  231.04286 62.0 62
  240.29721 50.0 50
  241.04593 178.0 178
  241.05299 56.0 56
  246.03032 62.0 62
  258.05627 62.0 62
  259.06085 205.0 205
  269.04413 77.0 77
  287.01691 62.0 62
  287.0444 211.0 211
  287.06168 1000.0 999
  287.0787 62.0 62
  288.07852 65.0 65
  290.052 77.0 77
//