MassBank Record: BS001046



 Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001046
RECORD_TITLE: Sinapoyl malate-4'-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$NAME: Sinapoyl malate-4'-methyl ester (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H18O9 CH$EXACT_MASS: 354.0951 CH$SMILES: C1=C(OC)C(=C(OC)C=C1/C=C/C(OC(CC(OC)=O)C(O)=O)=O)O CH$IUPAC: InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+ CH$LINK: INCHIKEY YAPSBOBZXRDEJO-SNAWJCMRSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$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 478.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0pk9-0596510700-7d799947791512daf6fc PK$NUM_PEAK: 249 PK$PEAK: m/z int. rel.int. 100.9380 2 2 101.0279 12 12 113.0275 7 7 121.0335 23 23 129.0234 210 210 130.0266 13 13 135.0494 8 8 147.0135 1 1 147.0348 211 211 148.0213 1 1 148.0376 11 11 149.0293 69 69 149.0497 5 5 152.0161 16 16 161.0509 16 16 163.0092 1 1 163.0458 22 22 164.0531 116 116 165.0256 11 11 165.0563 11 11 175.0098 6 6 179.0433 1 1 179.0772 51 51 179.1135 2 2 180.0467 1 1 180.0802 6 6 190.0337 56 56 190.1387 1 1 191.0373 6 6 193.0203 73 73 193.0561 3 3 194.0238 6 6 205.0573 192 192 206.0606 24 24 207.0371 6 6 207.0638 2 2 208.0445 209 209 209.0486 28 28 221.0734 48 48 221.1246 1 1 222.0740 4 4 222.7407 1 1 223.0339 1 1 223.0686 999 999 223.1129 1 1 224.0716 116 116 225.0455 1 1 225.0732 15 15 225.1195 1 1 308.1971 25 25 309.1043 2 2 309.2000 5 5 334.1796 7 7 352.0988 1 1 352.1886 298 298 353.0338 5 5 353.0999 639 639 353.1918 54 54 354.1024 97 97 354.1914 9 9 355.1037 19 19 355.1989 1 1 363.2152 7 7 374.1705 6 6 375.0833 33 33 375.1740 3 3 376.0874 6 6 405.1153 1 1 405.2266 18 18 411.0665 1 1 411.0886 1 1 411.2161 11 11 412.2147 4 4 427.0429 1 1 427.1180 583 583 427.1776 2 2 427.2079 3 3 428.0779 1 1 428.1215 117 117 429.1239 20 20 429.1899 1 1 429.2341 1 1 443.0662 4 4 445.1278 13 13 445.1803 1 1 447.1415 11 11 452.0241 4 4 452.1197 7 7 453.0279 104 104 453.1072 2 2 453.1275 1 1 454.0305 30 30 455.0305 7 7 455.1367 1 1 455.2070 34 34 456.2095 7 7 483.0577 7 7 493.0183 2 2 493.1330 1 1 493.2098 7 7 505.0289 1 1 505.1125 6 6 505.2878 1 1 513.0626 1 1 513.1594 27 27 513.2617 1 1 514.1650 8 8 515.0693 1 1 515.0952 2 2 515.1716 2 2 515.1927 4 4 516.0349 2 2 519.1669 4 4 543.1897 8 8 544.0311 10 10 544.1902 2 2 544.2043 2 2 545.0402 1 1 555.1361 12 12 556.1340 1 1 557.0196 4 4 557.1487 81 81 557.2062 3 3 557.2341 1 1 558.0238 1 1 558.1522 22 22 559.1557 6 6 559.2170 1 1 563.1558 5 5 575.1609 76 76 575.3250 1 1 576.1317 26 26 576.1614 23 23 577.1261 2 2 577.1673 8 8 577.3436 2 2 578.1374 1 1 597.1469 4 4 603.1784 29 29 604.1835 10 10 605.1827 5 5 705.1915 659 659 706.1957 214 214 706.2941 6 6 707.2025 85 85 707.2892 3 3 707.7219 1 1 708.2045 26 26 709.2139 1 1 713.1361 1 1 713.1595 1 1 713.2125 16 16 714.2253 1 1 723.2015 5 5 727.1735 30 30 728.1763 14 14 728.2677 2 2 728.2962 1 1 729.1894 200 200 730.1938 61 61 730.2581 1 1 731.1958 16 16 732.2091 1 1 759.2200 1 1 759.2541 2 2 759.2826 7 7 791.1578 9 9 791.2697 1 1 792.1583 2 2 805.1208 5 5 805.2698 1 1 806.1351 1 1 809.1261 2 2 809.2167 1 1 809.2383 1 1 809.3130 67 67 809.4022 1 1 810.2592 1 1 810.3143 29 29 811.3161 6 6 831.2211 1 1 831.2972 23 23 832.2158 1 1 832.2953 8 8 833.2961 1 1 852.1309 8 8 853.1442 2 2 911.2034 1 1 911.2751 1 1 911.4232 11 11 912.3987 1 1 912.4260 4 4 947.2466 5 5 948.2551 1 1 974.1391 20 20 974.3088 1 1 975.1426 4 4 975.2965 1 1 1059.2977 8 8 1059.3593 2 2 1059.4181 1 1 1060.2609 1 1 1060.3109 6 6 1061.3218 6 6 1061.4231 1 1 1062.2836 1 1 1062.3263 2 2 1081.2837 13 13 1081.3564 1 1 1081.8054 1 1 1082.2535 3 3 1082.2864 6 6 1083.1707 1 1 1083.2891 20 20 1084.2767 3 3 1084.3096 8 8 1084.4081 1 1 1085.3086 2 2 1099.2588 8 8 1100.2510 2 2 1103.2440 4 4 1103.2836 5 5 1103.3783 1 1 1103.4205 1 1 1104.2618 2 2 1105.2776 12 12 1105.4186 1 1 1106.2859 3 3 1161.2291 3 3 1161.2897 2 2 1161.3363 2 2 1161.3894 8 8 1161.7214 1 1 1161.8053 1 1 1161.8467 1 1 1162.2485 1 1 1162.3055 1 1 1162.3969 6 6 1163.3302 2 2 1163.3772 2 2 1163.4108 1 1 1185.4087 6 6 1186.3955 1 1 1216.3358 4 4 1217.3376 2 2 1468.3275 6 6 1468.9695 1 1 1469.2811 2 2 1469.3396 4 4 //

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