MassBank Record: BML01775



 Vitexin-2-rhamnoside; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML01775
RECORD_TITLE: Vitexin-2-rhamnoside; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.701

CH$NAME: Vitexin-2-rhamnoside CH$NAME: 2-O-Rhamnosylvitexin CH$COMPOUND_CLASS: N/A CH$FORMULA: C27H30O14 CH$EXACT_MASS: 578.163556 CH$SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 CH$LINK: CAS 64820-99-1 CH$LINK: CHEMSPIDER 4730614 CH$LINK: PUBCHEM CID:5874704 CH$LINK: INCHIKEY LYGPBZVKGHHTIE-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev AC$MASS_SPECTROMETRY: COLLISION_GAS N2 AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.161 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 313 MS$FOCUSED_ION: PRECURSOR_M/Z 579.1709 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03ea-0029000000-f246090205017066469c PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 271.0532 21 42 283.0612 317 636 284.0685 51 102 295.0607 62 124 297.0842 21 42 311.0543 36 72 313.0697 498 999 313.0975 43 86 323.0945 96 193 337.0722 167 335 343.0836 49 98 351.0946 46 92 355.0753 26 52 367.0806 119 239 379.0781 107 215 397.0904 205 411 397.1149 44 88 415.0986 93 187 433.1101 34 68 //