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MassBank Record: BML01839

Robinetin trimethyl ether; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01839
RECORD_TITLE: Robinetin trimethyl ether; LC-ESI-QTOF; MS2; CE 10 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 1.178

CH$NAME: Robinetin trimethyl ether
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H16O7
CH$EXACT_MASS: 344.089603
CH$SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O
CH$IUPAC: InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3
CH$LINK: CHEMSPIDER 4862304
CH$LINK: PUBCHEM CID:6250403
CH$LINK: INCHIKEY NJNGYVOYOVPWBB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 8.669
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 343
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0009000000-67fb9a8d782e2c6d017f
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  104.7684 24 1
  117.0349 38 2
  144.0224 34 2
  153.1647 36 2
  154.6954 25 1
  186.0261 23 1
  192.1455 38 2
  198.2797 40 2
  199.9839 23 1
  206.1631 39 2
  211.0357 27 2
  214.0316 85 5
  242.0185 94 6
  261.0661 26 2
  270.0153 115 7
  272.4063 37 2
  283.1568 22 1
  285.0372 96 6
  299.0268 26 2
  299.0506 59 4
  299.0742 23 1
  312.9908 25 1
  313.0333 1036 61
  313.0841 98 6
  313.1924 21 1
  313.9668 23 1
  327.0414 75 4
  327.0634 21 1
  328.0579 2045 121
  328.122 47 3
  328.1456 40 2
  328.1884 29 2
  328.6362 30 2
  328.7238 31 2
  341.0073 29 2
  341.1786 31 2
  342.3345 29 2
  342.9778 23 1
  343.0174 73 4
  343.0814 16829 999
//

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