MassBank Record: BML01792



 Vitexin-2-rhamnoside; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML01792
RECORD_TITLE: Vitexin-2-rhamnoside; LC-ESI-QTOF; MS2; CE 20 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 20 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 413 MS$FOCUSED_ION: PRECURSOR_M/Z 577.1563 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03fr-0020970000-1ca34cfb750f79fb61cb PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 101.0195 35 6 117.0323 39 7 119.0407 21 4 135.1085 31 5 156.6654 50 9 175.0028 24 4 203.9199 27 5 269.0491 41 7 269.6952 27 5 293.0454 1572 278 293.1017 66 12 293.1311 53 9 306.0708 24 4 311.055 370 65 311.0963 30 5 322.9799 25 4 323.0519 62 11 323.4594 25 4 335.3536 21 4 341.066 79 14 412.9937 29 5 413.0866 5658 999 413.1454 110 19 413.1858 25 4 413.2245 74 13 413.2708 79 14 413.3188 25 4 413.3615 33 6 413.3997 40 7 413.5031 33 6 413.5701 26 5 413.6447 71 13 413.6941 56 10 413.7658 22 4 413.7867 22 4 413.8134 24 4 413.8558 31 5 413.9544 28 5 414.0151 33 6 414.0747 44 8 414.104 34 6 414.2489 23 4 414.3792 22 4 414.528 25 4 431.1006 72 13 454.3589 24 4 457.1103 458 81 457.1758 50 9 544.4991 22 4 566.8734 28 5 575.6253 21 4 577.1548 5562 982 //