ACCESSION: MSBNK-Univ_Toyama-TY000212
RECORD_TITLE: Cosmosiin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, 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 MS
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$CHROMATOGRAPHY: RETENTION_TIME 11.847450 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 431.094100
PK$SPLASH: splash10-001i-0000910010-5550d93e3567b4ab03e9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
268.032200 73197.000000 5
269.040000 306554.000000 23
431.094100 13350110.000000 999
431.293600 207581.000000 16
431.473300 298899.000000 22
431.752800 153749.000000 12
432.092300 3288544.000000 246
432.292100 96517.000000 7
432.731700 48798.000000 4
433.111600 682948.000000 51
494.096200 952660.000000 71
495.100600 219241.000000 16
545.096200 1759434.000000 132
546.106300 441133.000000 33
547.094800 85936.000000 6
647.156700 184033.000000 14
647.645700 110585.000000 8
863.197200 2004180.000000 150
863.705500 384527.000000 29
864.213900 918392.000000 69
864.694300 72117.000000 5
865.231200 268052.000000 20
899.166900 72117.000000 5
900.175700 48798.000000 4
1079.738100 73197.000000 5
1080.243300 48798.000000 4
1295.811000 84857.000000 6
//
