MassBank Record: BML01798



 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: BML01798
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 0.699

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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.149 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 293 MS$FOCUSED_ION: PRECURSOR_M/Z 577.1563 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0091000000-c28373ede1722eeac3a6 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 103.0405 37 4 103.0464 20 2 117.0324 67 8 137.0166 42 5 172.9767 20 2 173.0214 65 8 175.0026 104 13 205.0226 32 4 211.9383 22 3 249.0559 49 6 268.0483 21 3 269.0446 166 20 281.0448 134 16 282.0503 159 19 283.0628 190 23 293.045 8222 999 293.0936 94 11 293.1414 58 7 293.159 82 10 293.1997 119 14 293.2229 22 3 293.2567 37 4 293.275 32 4 293.299 28 3 293.4491 31 4 293.4886 31 4 293.5446 44 5 293.5668 20 2 293.6685 54 7 293.7357 28 3 293.798 31 4 293.818 22 3 293.903 22 3 293.9349 24 3 293.9946 20 2 294.0498 38 5 294.098 44 5 294.3379 21 3 294.4564 28 3 295.0711 25 3 297.0385 21 3 297.0819 34 4 309.0431 40 5 311.0552 1093 133 311.1028 100 12 311.1293 28 3 312.0551 25 3 323.023 20 2 323.0571 190 23 325.0743 29 4 335.0613 85 10 337.0715 43 5 341.0636 170 21 353.0563 35 4 377.0574 40 5 413.0839 610 74 413.1416 54 7 457.1075 50 6 461.5123 21 3 //