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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)

ACCESSION: BML01798
RECORD_TITLE: Vitexin-2-rhamnoside; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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
//

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