ACCESSION: MSBNK-Univ_Toyama-TY000187
RECORD_TITLE: Cosmosiin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

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$COMPOUND_CLASS: Natural Product; Flavonoid
CH$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$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.855400 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 269.040000
MS$FOCUSED_ION: PRECURSOR_M/Z 431.100400

PK$SPLASH: splash10-014i-0090000000-14e2d731f851014562c3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  149.020200 12327.000000 5
  159.049000 8086.000000 3
  183.051700 16079.000000 7
  201.051600 11694.000000 5
  224.047400 14934.000000 6
  225.055400 44702.000000 18
  268.032200 1123847.000000 457
  268.189600 19716.000000 8
  268.331200 26276.000000 11
  268.535900 14501.000000 6
  269.040000 2454364.000000 999
  269.197700 42622.000000 17
  269.339600 63427.000000 26
  269.544700 29877.000000 12
  270.049800 403483.000000 164
  270.349900 9994.000000 4
  271.045500 66804.000000 27
  283.057000 38903.000000 16
  311.056300 39873.000000 16
//