MassBank Record: BML01697

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Demethoxycentaureidin 7-O-rutinoside; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01697
RECORD_TITLE: Demethoxycentaureidin 7-O-rutinoside; 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 0.905

CH$NAME: Demethoxycentaureidin 7-O-rutinoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H34O16
CH$EXACT_MASS: 638.184685
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)OC)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-14(43-16)11-4-5-12(30)15(6-11)39-2/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3
CH$LINK: CHEMSPIDER 12944959
CH$LINK: PUBCHEM CID:20106119
CH$LINK: INCHIKEY PYPKJBUJNZMSTH-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 6.612
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 329
MS$FOCUSED_ION: PRECURSOR_M/Z 637.1774
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01t9-0029000000-e410ada451b1a7e10504
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  217.0032 82 44
  285.0418 46 25
  299.0173 597 319
  299.0706 23 12
  304.6539 26 14
  313.0387 129 69
  314.0409 1123 600
  314.0858 43 23
  314.1159 42 22
  329.0659 1869 999
  329.1132 46 25
  329.1331 38 20
  329.2384 25 13
  329.4184 22 12
//