ACCESSION: MSBNK-Washington_State_Univ-BML01829
RECORD_TITLE: Robinetin trimethyl ether; 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 1.176

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 POSITIVE
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 8.679
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 269
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05mw-0390000000-d33796494e3d01b6df38
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  137.0222 49 890
  147.0418 25 454
  189.056 24 436
  227.0628 22 400
  241.0499 41 745
  245.0415 28 509
  254.0442 24 436
  255.0629 43 781
  259.055 23 418
  269.0474 55 999
  283.0578 31 563
  299.0562 27 490
  315.052 22 400
//