ACCESSION: MSBNK-RIKEN-PR302404
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: registered in RIKEN PlaSMA

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$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$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 4.453283
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 433.1129233

PK$SPLASH: splash10-00di-0690000000-95af6e0282f0322aa06e
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.01626 13.0 13
  67.0231 9.0 9
  68.99825 11.0 11
  85.02805 5.0 5
  91.05296 14.0 14
  92.05813 8.0 8
  109.02634 10.0 10
  111.00237 14.0 14
  111.01025 14.0 14
  115.06049 6.0 6
  119.04213 23.0 23
  119.05072 130.0 130
  121.02884 53.0 53
  122.03867 7.0 7
  135.08052 6.0 6
  142.07269 5.0 5
  145.01924 23.0 23
  145.02837 44.0 44
  146.02722 10.0 10
  148.03673 6.0 6
  153.01773 475.0 475
  154.01616 24.0 24
  154.02795 12.0 12
  155.04961 8.0 8
  158.06824 9.0 9
  163.04138 16.0 16
  169.05873 13.0 13
  169.06747 7.0 7
  187.04266 21.0 21
  197.06305 5.0 5
  203.07809 9.0 9
  211.03775 5.0 5
  218.86835 6.0 6
  225.04967 30.0 30
  225.05992 14.0 14
  229.00378 5.0 5
  229.05119 55.0 55
  243.03908 6.0 6
  243.06065 6.0 6
  244.07034 8.0 8
  271.00128 6.0 6
  271.01929 11.0 11
  271.06042 1000.0 999
  272.02078 5.0 5
  272.04926 22.0 22
  272.06424 143.0 143
  273.06973 46.0 46
//