ACCESSION: MSBNK-Univ_Toyama-TY000175
RECORD_TITLE: Robinin; 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$NAME: Robinin
CH$NAME: 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl]oxy]-7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Kaempferol 3-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-galactopyranosyl 7-O-alpha-L-rhamnopyranoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.21638
CH$SMILES: [C@@H]([C@@H](O)5)(O)[C@@H](O[C@H](CO[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)[C@@H]5O)OC(=C3c(c4)ccc(O)c4)C(c(c(O3)1)c(O)cc(O[C@H](O2)[C@@H]([C@H](O)[C@H]([C@@H]2C)O)O)c1)=O
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
CH$LINK: CAS 301-19-9
CH$LINK: INCHIKEY PEFASEPMJYRQBW-HKWQTAEVSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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 9.868333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 741.227500

PK$SPLASH: splash10-0006-0020320900-0940455a9b2d205c39de
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  222.789900 3432.000000 8
  226.130100 3432.000000 8
  287.058300 149984.000000 336
  287.367700 3432.000000 8
  287.579500 3432.000000 8
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  433.109200 208598.000000 468
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  435.111500 12972.000000 29
  444.178700 3432.000000 8
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  595.155100 158621.000000 356
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  596.163700 48024.000000 108
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  741.227500 445651.000000 999
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  764.217800 26581.000000 60
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//