MassBank Record: TY000152



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

ACCESSION: TY000152
RECORD_TITLE: Neoponcirin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Neoponcirin CH$NAME: (2S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydr o-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one CH$NAME: (S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one CH$NAME: Didymin CH$NAME: 5,7-Dihydroxy-4'-methoxy-flavanone 7beta-rutinoside CH$NAME: 4'-Methoxy-5,7-dihydroxyflavanone 7-O-rutinoside CH$NAME: Didymine CH$NAME: Isosakuranetin 7-rutinoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C28H34O14 CH$EXACT_MASS: 594.19486 CH$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(OC)c1 CH$IUPAC: InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 CH$LINK: CAS 14259-47-3
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 14.855783 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 593.181700
PK$SPLASH: splash10-0f6x-0000096000-3cfa17b328b16649f3d6 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 238.855100 67045.000000 4 243.901300 67045.000000 4 283.833600 67045.000000 4 285.065400 193248.000000 11 294.569800 67045.000000 4 298.524800 67045.000000 4 310.666600 67045.000000 4 388.372800 67045.000000 4 413.812500 67045.000000 4 522.540300 67045.000000 4 557.596200 67045.000000 4 562.827400 67045.000000 4 592.900900 67045.000000 4 593.181700 17085904.000000 999 593.415800 254611.000000 15 593.603100 278453.000000 16 593.907500 153712.000000 9 594.188500 5064629.000000 296 594.399300 172726.000000 10 594.610200 143968.000000 8 595.196200 1470280.000000 86 596.181200 162263.000000 9 597.190600 67045.000000 4 611.886400 67045.000000 4 623.781300 67045.000000 4 626.207700 67045.000000 4 629.169000 325853.000000 19 653.208900 11004154.000000 643 653.430000 128408.000000 8 653.651100 204195.000000 12 653.995100 153712.000000 9 654.216300 4066771.000000 238 654.707900 189772.000000 11 655.224400 1020788.000000 60 656.184100 1641004.000000 96 657.193700 319451.000000 19 686.332900 67045.000000 4 687.819100 67045.000000 4 707.183100 1566251.000000 92 708.180100 387824.000000 23 783.261100 67045.000000 4 788.001700 67045.000000 4 794.922600 67045.000000 4 810.605500 67045.000000 4 863.310200 67045.000000 4 951.041700 67045.000000 4 968.187900 67045.000000 4 993.225100 67045.000000 4 1000.020500 67045.000000 4 1008.181200 67045.000000 4 1058.091500 67045.000000 4 1081.507100 67045.000000 4 1092.500800 67045.000000 4 1137.161500 67045.000000 4 1156.426300 67045.000000 4 1187.381300 1089059.000000 64 1188.374900 704160.000000 41 1189.402000 383211.000000 22 1247.393400 754340.000000 44 1248.377800 463735.000000 27 1249.396600 234090.000000 14 1404.436700 67045.000000 4 1407.211000 67045.000000 4 1445.754900 67045.000000 4 1459.526200 67045.000000 4 1579.369900 67045.000000 4 1608.836100 67045.000000 4 1624.484700 67045.000000 4 1697.918800 67045.000000 4 1710.295800 67045.000000 4 1739.671000 67045.000000 4 1779.659600 67045.000000 4 1867.182400 67045.000000 4 1887.835800 67045.000000 4 1926.571800 67045.000000 4 //