ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000153
RECORD_TITLE: Vitexin-2''-O-rhamnoside; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 574.712 s
AC$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$SPLASH: splash10-001i-0001900000-9475af7dd9cfb083d71c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  215.973129 3535.081299 3
  263.188202 3170.043213 3
  271.059601 42882.171875 35
  283.059692 16609.146484 14
  295.058563 14930.751953 12
  302.449799 4631.29541 4
  313.069611 103932.125 85
  331.803009 3664.331543 3
  337.070465 25667.681641 21
  367.079926 49971.203125 41
  374.350098 3678.512451 3
  379.079742 19551.048828 16
  381.452637 3739.317139 3
  387.57431 4178.322266 3
  397.090851 67950.179688 55
  413.604858 4341.794434 4
  415.10144 301578.4375 245
  416.101532 5279.02832 4
  423.108215 4108.729004 3
  431.835205 3758.145264 3
  432.10672 4732.444336 4
  432.7211 5675.073242 5
  433.111969 1228467.0 999
  434.115112 11006.829102 9
  441.123627 4116.667969 3
  459.126434 16510.279297 13
  489.136383 3994.89624 3
  512.352722 3221.229736 3
  525.139343 11111.145508 9
  543.145508 8270.703125 7
  548.803223 4901.035645 4
  555.543396 3673.402588 3
  561.156433 9337.908203 8
//