ACCESSION: MSBNK-Univ_Toyama-TY000174
RECORD_TITLE: Rhoifolin; LC-ESI-ITTOF; MS2; [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$EXACT_MASS: 578.16356
CH$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$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N
CH$LINK: COMPTOX DTXSID10938284

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 11.833683 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 269.046600
MS$FOCUSED_ION: PRECURSOR_M/Z 577.152400

PK$SPLASH: splash10-014i-0090000000-9b9db27138f30ec3165a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  224.038400 80240.000000 6
  227.040200 52829.000000 4
  268.038700 741270.000000 53
  269.046600 14000871.000000 999
  269.188400 250441.000000 18
  269.330400 340240.000000 24
  269.535400 184975.000000 13
  270.040500 2250739.000000 161
  271.052100 203514.000000 15
  293.045200 65954.000000 5
  311.063900 233238.000000 17
  312.064700 49125.000000 4
  371.079900 53575.000000 4
  413.078100 331945.000000 24
  414.094300 49468.000000 4
  431.102000 108285.000000 8
//