MassBank Record: BML01849



 Robinetin trimethyl ether; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML01849
RECORD_TITLE: Robinetin trimethyl ether; LC-ESI-QTOF; MS2; CE 20 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.669 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 313 MS$FOCUSED_ION: PRECURSOR_M/Z 343.0823 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03fr-0009000000-ae9625a1f9096e71f8ce PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 102.1325 35 6 135.0141 27 5 158.0323 39 7 160.0103 37 6 177.0164 35 6 186.0345 38 7 211.0439 37 6 214.0284 77 13 224.0536 22 4 242.0234 240 42 253.0542 23 4 270.0178 193 34 281.0088 26 5 282.0541 43 8 283.0231 58 10 283.2562 35 6 284.0309 40 7 285.0424 279 49 295.0173 24 4 296.7585 24 4 297.0322 21 4 298.0068 44 8 299.0578 204 36 300.0544 28 5 309.0282 25 4 313.0349 5717 999 313.0889 129 23 313.1351 27 5 313.1524 24 4 313.1971 91 16 313.3145 30 5 313.3508 32 6 313.4079 42 7 313.4458 44 8 313.5204 81 14 313.5674 26 5 313.6403 33 6 313.7582 28 5 313.8791 25 4 313.9208 30 5 314.0324 24 4 314.0533 25 4 314.1917 27 5 315.0289 44 8 327.0526 153 27 328.0585 5488 959 328.152 125 22 328.1828 30 5 328.2267 77 13 328.2657 39 7 328.3275 29 5 328.3562 23 4 328.4389 42 7 328.4787 22 4 328.5377 27 5 328.7724 44 8 328.9025 24 4 328.9865 21 4 329.2109 21 4 329.3793 22 4 339.7071 43 8 342.989 30 5 343.0801 2353 411 //