MassBank Record: TY000036



 Hesperidin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000036
RECORD_TITLE: Hesperidin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.09.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Hesperidin CH$NAME: 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)- CH$NAME: Cirantin CH$NAME: Hesperidoside CH$NAME: Hesperidine CH$NAME: Ciratin CH$NAME: Hesper bitabs CH$NAME: Hesperetin-rutinosid CH$NAME: Hesperidin, (2S)- CH$NAME: Hesperetin 7-rutinoside CH$NAME: Hesperetin 7-O-rutinoside CH$NAME: Hesperetin 7-rhamnoglucoside CH$NAME: Prestwick3_000400 CH$NAME: NSC 44184 CH$NAME: AIDS001414 CH$NAME: SMP1_000149 CH$NAME: NCGC00179501-01 CH$NAME: LS-74767 CH$NAME: SMR000718775 CH$NAME: AB00513829 CH$NAME: 3',5'-Dihydroxy-4'-methoxy-7-rutinosyloxyflavan-4-on CH$NAME: 5-18-05-00218 (Beilstein Handbook Reference) CH$NAME: Glucopyranoside, hesperetin-7 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-Hesperetin, 7-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside) CH$NAME: 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-((6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy)-4-chromanon CH$NAME: 7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, (S)- CH$NAME: 7-(6-O-Desoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanon CH$NAME: (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C28H34O15 CH$EXACT_MASS: 610.18977 CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 CH$LINK: CAS 520-26-3 CH$LINK: NIKKAJI J4.480F CH$LINK: PUBCHEM CID:10621 CID:3594 CID:6419939 CID:5701999 CID:5318030 CID:9496814 CID:9496813 CID:9496812 CID:9496811 CID:6604669 CID:6604263
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 150-2000) 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$CHROMATOGRAPHY: RETENTION_TIME 724.901 sec AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$SPLASH: splash10-03di-0003409000-0024cfd8033bc3d7ff12 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 303.0822 12132335 554 304.0863 1783245 81 345.0910 1639386 75 413.1219 2390890 109 431.1299 3098360 141 449.1393 7660739 350 450.1416 2302616 105 465.1415 1439942 66 611.1934 21894338 999 612.1950 7347407 335 613.1965 2295276 105 628.2172 3809681 174 1238.4035 2028503 93 1239.4117 1358473 62 //