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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)

ACCESSION: BML01792
RECORD_TITLE: Vitexin-2-rhamnoside; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, 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
//

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