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

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$LINK: INCHIKEY UBQMBIFYXNOHMG-SNAWJCMRSA-N
CH$LINK: PUBCHEM CID:134769574

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
//