MassBank Record: BS001048



 Sinapoyl malate-1'-methyl ester (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001048
RECORD_TITLE: Sinapoyl malate-1'-methyl ester (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.12.09)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Sinapoyl malate-1'-methyl ester (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H18O9 CH$EXACT_MASS: 354.0951 CH$SMILES: C1=C(OC)C(=C(OC)C=C1/C=C/C(OC(CC(=O)O)C(OC)=O)=O)O CH$IUPAC: InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+ CH$LINK: INCHIKEY UBQMBIFYXNOHMG-SNAWJCMRSA-N
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 498 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0129400300-eb7e2448899b8f3226cb PK$NUM_PEAK: 250 PK$PEAK: m/z int. rel.int. 101.0280 2 2 113.0278 10 10 115.0072 13 13 119.0174 2 2 121.0334 8 8 133.0192 6 6 147.0133 2 2 147.0348 41 41 148.0382 3 3 149.0295 33 33 149.0492 2 2 150.0314 6 6 161.0503 21 21 164.0533 92 92 165.0559 8 8 175.0092 4 4 179.0767 12 12 190.0334 68 68 191.0371 9 9 193.0568 2 2 205.0574 182 182 206.0605 24 24 221.0722 15 15 223.0681 271 271 224.0708 31 31 225.0744 4 4 249.0852 4 4 321.0717 27 27 322.0746 3 3 323.0809 3 3 325.0808 2 2 341.1141 253 253 342.1168 49 49 343.0548 1 1 343.1193 2 2 351.1919 13 13 353.0999 999 999 354.1036 190 190 355.1042 31 31 356.1049 4 4 369.0937 2 2 369.1053 1 1 369.2043 6 6 371.1257 237 237 372.1282 45 45 373.1310 4 4 376.0848 2 2 391.2077 5 5 401.1369 13 13 402.1388 4 4 411.2162 131 131 412.2191 22 22 413.1286 1 1 413.1982 2 2 413.2231 5 5 427.1176 174 174 427.1745 2 2 428.1209 37 37 429.1237 8 8 429.2273 2 2 445.1245 3 3 451.0313 3 3 452.0220 3 3 452.0339 2 2 453.0285 123 123 454.0301 21 21 455.0299 6 6 461.1654 4 4 462.1611 3 3 483.0619 6 6 487.1410 291 291 488.1436 74 74 489.0776 3 3 489.1462 11 11 489.2102 2 2 510.0063 1 1 510.1197 2 2 510.1408 2 2 510.1665 1 1 517.1525 4 4 518.1547 4 4 519.1552 7 7 527.2303 5 5 531.1695 1 1 544.0352 10 10 544.2373 2 2 545.0356 2 2 557.0280 2 2 557.1392 2 2 557.1555 2 2 575.1576 4 4 576.1592 1 1 579.3511 2 2 586.1970 2 2 586.2715 2 2 587.0731 16 16 587.1794 5 5 587.2263 5 5 587.2651 28 28 588.0750 8 8 588.1864 4 4 588.2739 10 10 589.0494 5 5 623.3461 4 4 663.2150 22 22 664.2165 9 9 665.2233 3 3 705.1909 372 372 706.1941 117 117 707.2044 107 107 708.2083 27 27 709.2098 6 6 713.2115 3 3 714.2221 2 2 715.2441 2 2 727.1741 16 16 728.1772 6 6 729.1893 82 82 730.1926 21 21 731.1927 6 6 733.2153 8 8 734.2222 2 2 735.1975 2 2 735.2193 5 5 735.3568 3 3 755.2039 2 2 757.1738 2 2 757.2393 2 2 765.2995 1 1 765.3281 5 5 805.1082 3 3 807.1345 4 4 809.1367 2 2 809.3139 12 12 810.3168 4 4 815.2390 10 10 815.2663 4 4 815.2879 2 2 816.2545 7 7 817.2368 2 2 817.2693 2 2 817.2994 2 2 831.2237 3 3 831.2891 6 6 832.2391 3 3 832.2960 1 1 839.2279 4 4 841.2501 8 8 842.2487 4 4 847.1668 3 3 852.1288 3 3 863.2314 19 19 864.2324 12 12 911.2006 2 2 911.2382 3 3 911.4136 22 22 912.2209 2 2 912.2570 3 3 912.3715 2 2 912.4267 13 13 913.2015 2 2 913.4297 3 3 933.2206 2 2 933.4090 1 1 943.2139 2 2 943.2724 2 2 943.3292 2 2 943.3556 23 23 944.3629 20 20 945.1896 2 2 945.2589 4 4 945.3214 1 1 965.2704 1 1 965.3312 2 2 965.7759 1 1 966.2548 1 1 966.3333 1 1 974.1424 5 5 975.1426 13 13 975.2690 13 13 975.3942 3 3 975.8127 1 1 976.1702 5 5 976.2823 7 7 977.2849 3 3 978.2546 1 1 987.2851 1 1 997.2721 3 3 1017.3257 2 2 1059.3010 6 6 1060.3051 4 4 1061.3153 10 10 1062.3075 3 3 1081.2806 1 1 1083.2938 6 6 1084.3033 2 2 1099.2617 3 3 1100.2594 3 3 1105.2721 2 2 1106.2869 1 1 1115.2230 3 3 1117.2462 2 2 1119.2031 2 2 1119.2369 4 4 1119.3442 2 2 1119.3804 1 1 1119.4236 2 2 1120.3049 2 2 1151.2588 1 1 1151.3427 4 4 1151.3831 2 2 1151.4229 3 3 1152.3202 5 5 1152.4109 1 1 1153.3632 3 3 1153.7939 1 1 1153.8412 1 1 1161.2289 4 4 1161.3984 6 6 1162.2261 1 1 1162.4022 2 2 1163.4287 2 2 1183.3760 1 1 1193.3375 15 15 1194.3341 12 12 1195.3409 6 6 1389.2012 4 4 1389.3719 30 30 1389.4146 39 39 1389.5828 5 5 1389.7256 4 4 1389.8389 5 5 1389.9440 5 5 1389.9886 3 3 1390.3368 10 10 1390.3845 16 16 1390.4266 23 23 1390.5952 6 6 1391.2981 8 8 1391.3889 12 12 1391.5210 10 10 1391.8479 5 5 1391.9634 3 3 1392.5049 2 2 1468.3217 2 2 1469.3407 2 2 1743.4619 2 2 1743.5226 3 3 1744.4708 2 2 1744.5155 2 2 //

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