MassBank Record: MSBNK-BS-BS001048
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
//