MassBank Record: CE000153



 Vitexin-2''-O-rhamnoside; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000153
RECORD_TITLE: Vitexin-2''-O-rhamnoside; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
DATE: 2016.01.19 (2012.04.11, 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
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 CH3CN(0.1%HCOOH)/ H2O(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 //