MassBank Record: TY000027



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

ACCESSION: TY000027
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 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$CHROMATOGRAPHY: RETENTION_TIME 725.099 sec AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0000009100-7d143d5e2b3c54d312d9 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 301.0682 6846016 137 609.1792 49825172 999 610.1822 16267057 326 611.1857 4017210 81 672.1736 2940109 59 723.1692 11181811 224 724.1770 3603715 72 //