MassBank Record: BML01859



 Robinetin trimethyl ether; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML01859
RECORD_TITLE: Robinetin trimethyl ether; LC-ESI-QTOF; MS2; CE 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.669 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 242 MS$FOCUSED_ION: PRECURSOR_M/Z 343.0823 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01vx-0191000000-89baa243d7e391a9a7d9 PK$NUM_PEAK: 118 PK$PEAK: m/z int. rel.int. 101.9472 33 10 108.0193 43 12 109.0263 67 19 116.0263 37 11 121.0271 33 10 127.2709 48 14 130.0427 90 26 135.0061 220 64 145.0294 34 10 147.3751 65 19 148.0151 21 6 149.027 21 6 154.0472 21 6 156.0691 34 10 158.0355 433 125 160.0075 29 8 161.9969 36 10 163.0097 36 10 170.0332 42 12 172.019 31 9 173.0215 25 7 176.0165 22 6 182.0408 31 9 183.0438 30 9 184.0541 60 17 185.0221 62 18 186.0293 368 107 187.042 61 18 193.0066 24 7 195.0322 31 9 195.0487 22 6 197.0283 40 12 197.073 22 6 198.03 111 32 199.0407 26 8 211.0371 85 25 211.0581 24 7 212.0491 50 14 213.0499 22 6 214.0264 1799 521 214.0699 30 9 214.0943 34 10 214.1578 26 8 225.0204 24 7 225.0537 22 6 226.0253 327 95 227.0338 77 22 228.0401 27 8 229.0436 39 11 230.0184 24 7 237.017 40 12 239.0273 57 17 239.0446 26 8 240.0375 58 17 241.0197 29 8 241.0413 71 21 241.0568 45 13 242.0232 3447 999 242.0626 172 50 242.0861 64 19 242.1116 46 13 242.1609 50 14 242.1956 26 8 242.2323 30 9 242.2887 28 8 242.3736 23 7 242.4179 27 8 242.5259 26 8 242.5902 21 6 242.656 20 6 242.7208 25 7 242.8512 20 6 242.887 33 10 243.023 100 29 243.0453 39 11 251.4387 30 9 253.0234 25 7 254.0123 126 37 254.0276 63 18 255.0247 131 38 255.0587 44 13 256.0423 56 16 257.0422 278 81 267.0291 36 10 269.0479 24 7 269.9629 23 7 270.0154 1889 547 270.0697 97 28 270.1274 23 7 270.1704 28 8 281.0063 96 28 281.0508 23 7 282.0134 197 57 282.0308 28 8 282.0526 36 10 284.0343 146 42 284.9984 29 8 285.0396 2034 589 285.0816 168 49 285.1158 45 13 285.1457 25 7 285.1968 25 7 285.2391 21 6 285.3315 28 8 286.1414 30 9 289.465 21 6 295.0745 58 17 297.0112 32 9 297.0352 43 12 298.021 109 32 299.0633 95 28 309.0438 73 21 312.0276 47 14 313.0334 1394 404 313.1021 54 16 313.1235 64 19 313.1963 23 7 327.0525 49 14 //