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) \n

ACCESSION: BML01839
RECORD_TITLE: Robinetin trimethyl ether; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, 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 //