ACCESSION: MSBNK-RIKEN-PR310948
RECORD_TITLE: Apigenin-7-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: Annotation level-1

CH$NAME: Apigenin-7-O-glucoside
CH$NAME: Apigetrin
CH$NAME: Cosmosiin
CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.10565
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 578-74-5
CH$LINK: CHEBI 16778
CH$LINK: CHEMSPIDER 4444290
CH$LINK: INCHIKEY KMOUJOKENFFTPU-QNDFHXLGSA-N
CH$LINK: KEGG C04608
CH$LINK: KNAPSACK C00001017
CH$LINK: NIKKAJI J22.571A
CH$LINK: PUBCHEM CID:5280704

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 4.45
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 433.11292

PK$SPLASH: splash10-00di-0090100000-37e15c0ef88d4844f275
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  94.014 17.0 1
  111.00809 20.0 1
  119.03905 21.0 1
  119.0547 42.0 2
  121.02519 19.0 1
  145.02036 18.0 1
  145.02669 18.0 1
  146.03317 28.0 1
  152.95273 20.0 1
  152.97842 20.0 1
  153.01434 149.0 8
  154.02763 20.0 1
  158.49875 19.0 1
  163.03923 19.0 1
  169.05878 17.0 1
  169.07552 29.0 1
  173.84659 17.0 1
  182.30522 19.0 1
  185.04535 17.0 1
  185.05351 31.0 2
  187.03868 27.0 1
  187.87497 28.0 1
  207.58482 26.0 1
  215.27005 19.0 1
  225.04915 51.0 3
  225.06425 39.0 2
  229.04523 22.0 1
  229.0563 29.0 1
  242.07016 33.0 2
  243.07457 20.0 1
  246.1367 20.0 1
  253.04271 26.0 1
  253.73729 41.0 2
  271.01239 82.0 4
  271.03015 233.0 12
  271.05957 19764.0 999
  271.10159 18.0 1
  271.11252 67.0 3
  271.14948 24.0 1
  271.2236 19.0 1
  271.56442 18.0 1
  271.72858 21.0 1
  271.99939 19.0 1
  272.03839 117.0 6
  272.06293 3464.0 175
  272.54874 21.0 1
  273.06494 665.0 34
  275.82596 20.0 1
  306.78265 28.0 1
  431.76617 21.0 1
  432.16089 20.0 1
  432.28619 17.0 1
  433.00598 27.0 1
  433.11279 3691.0 187
//