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MassBank Record: BML01687

Demethoxycentaureidin 7-O-rutinoside; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01687
RECORD_TITLE: Demethoxycentaureidin 7-O-rutinoside; 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 0.905

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-004i-0009002000-ff0055820410fd27e084
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  127.8404 36 13
  147.7058 20 7
  216.9967 28 10
  298.994 21 8
  299.0274 32 12
  314.0532 40 14
  323.7724 28 10
  329.0662 2774 999
  329.1141 71 26
  329.1349 23 8
  329.1544 85 31
  329.178 23 8
  329.2338 31 11
  329.4855 24 9
  329.8318 26 9
  329.9217 30 11
  330.0643 22 8
  371.0832 39 14
  488.9434 36 13
  576.5863 21 8
  588.7201 21 8
  637.1789 938 338
//

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