ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000154
RECORD_TITLE: Vitexin-2''-O-rhamnoside; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11, modified 2012.05.21)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Vitexin-2''-O-rhamnoside
CH$COMPOUND_CLASS: Natural Product; Benzopyran
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$LINK: PUBCHEM CID:5282151
CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N
CH$LINK: COMPTOX DTXSID20215119

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 575.092 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 579.17084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0001900000-d43f1fb905e8f8091b7d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  165.179871 2681.552246 4
  174.934952 2988.82251 5
  181.248093 3088.75415 5
  271.059631 18551.412109 30
  283.059509 8271.342773 13
  295.059174 8912.581055 15
  299.740021 3068.974121 5
  302.451782 3848.184326 6
  313.069366 47257.871094 77
  316.794983 4371.376465 7
  337.070648 12627.948242 21
  355.846619 3021.335938 5
  367.080994 30976.822266 51
  379.079315 8929.746094 15
  397.090881 41995.703125 68
  415.100647 163164.8125 266
  417.621338 3894.44458 6
  433.111237 612480.8125 999
  459.127441 5380.48877 9
  525.14093 7433.395508 12
  549.49884 4426.821777 7
  561.162781 5117.002441 8
//