ACCESSION: MSBNK-Univ_Toyama-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
CH$LINK: INCHIKEY
RMCRQBAILCLJGU-HIBKWJPLSA-N
AC$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
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 593.181700
PK$SPLASH: splash10-0f6x-0000096000-3cfa17b328b16649f3d6
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
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//
