MassBank Record: TY000173

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Rhoifolin; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000173
RECORD_TITLE: Rhoifolin; 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$NAME: Rhoifolin
CH$NAME: 7-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one
CH$NAME: beta-Apigenin-7 neohesperidoside
CH$NAME: Apigenin 7-O-neohesperidoside
CH$NAME: Apigenin 7-O-beta-D-neohesperidoside
CH$NAME: Apigenin 7-O-beta-neohesperidoside
CH$NAME: Apigenin 7-neohesperidoside
CH$NAME: Rhoifoloside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C27H30O14
CH$EXACT_MASS: 578.1635599999999612919054925441741943359375
CH$SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
CH$IUPAC: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
CH$LINK: CAS 17306-46-6
CH$LINK: COMPTOX DTXSID10938284
CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-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 11.780783 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 577.152600

PK$SPLASH: splash10-004i-0100091010-e3880adc147ca9c3fc4d
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  269.046600 143632.000000 21
  576.991000 85731.000000 13
  577.152600 6734503.000000 999
  577.383500 114210.000000 17
  577.637500 164394.000000 24
  577.868500 85615.000000 13
  578.145800 2101637.000000 312
  578.584900 59503.000000 9
  579.162900 507963.000000 75
  580.157700 57812.000000 9
  613.134000 67604.000000 10
  640.147000 307531.000000 46
  641.144200 96200.000000 14
  691.137300 824988.000000 122
  692.148300 228577.000000 34
  866.234900 829564.000000 123
  866.744100 719663.000000 107
  867.225100 427891.000000 63
  867.734500 161642.000000 24
  868.215800 39151.000000 6
  1155.303200 758727.000000 113
  1155.825900 422843.000000 63
  1156.316000 555835.000000 82
  1156.806200 161742.000000 24
  1157.329200 164747.000000 24
  1444.865800 48895.000000 7
  1445.377300 39151.000000 6
  1445.888800 39151.000000 6
//