ACCESSION: MSBNK-IPB_Halle-PB006222
RECORD_TITLE: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2041
COMMENT: CONFIDENCE confident structure

CH$NAME: Vitexin-2''-O-rhamnoside
CH$NAME: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.16356
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N
CH$LINK: PUBCHEM CID:5282151
CH$LINK: COMPTOX DTXSID20215119

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-003r-0000980000-5b92bd4d2904a60b6ee5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  271.058 350.350 34
  272.061 30.030 2
  283.057 70.070 6
  295.057 90.090 8
  296.062 10.010 0
  313.068 650.651 64
  314.071 80.080 7
  337.066 110.110 10
  338.068 10.010 0
  343.078 20.020 1
  355.081 10.010 0
  367.079 80.080 7
  368.079 10.010 0
  379.078 50.050 4
  397.088 210.210 20
  398.092 20.020 1
  415.099 770.771 76
  416.101 110.110 10
  417.110 10.010 0
  432.736 10.010 0
  433.109 10000.000 999
  433.453 10.010 0
  433.675 10.010 0
  433.802 10.010 0
  434.112 1551.552 154
  435.115 70.070 6
  441.114 10.010 0
  459.125 90.090 8
  460.128 10.010 0
  475.116 10.010 0
  517.128 20.020 1
  561.158 30.030 2
  578.734 10.010 0
  579.165 9859.859 984
  579.589 10.010 0
  579.714 10.010 0
  579.810 10.010 0
  580.168 2172.172 216
  581.172 110.110 10
//