MassBank Record: BS001045



 Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:43 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001045
RECORD_TITLE: Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:43 eV; [M-H]-
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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 43 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 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$CHROMATOGRAPHY: RETENTION_TIME 478.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 705.1319 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0259700000-b2bb3206d1b8f53677cd PK$NUM_PEAK: 250 PK$PEAK: m/z int. rel.int. 121.0317 7 7 124.0242 2 2 125.0276 3 3 128.1124 3 3 129.0233 219 219 130.0257 14 14 139.0406 2 2 147.0350 118 118 148.0390 4 4 149.0273 15 15 151.0107 6 6 153.0613 10 10 161.0280 3 3 163.0459 2 2 164.0521 17 17 166.0331 7 7 170.1034 2 2 174.0338 3 3 175.0089 5 5 175.0465 2 2 176.0511 7 7 177.0307 3 3 179.0804 6 6 181.0571 10 10 187.0102 4 4 188.0162 3 3 188.0509 5 5 188.0570 7 7 189.0578 3 3 189.0636 20 20 190.0323 26 26 190.0418 5 5 191.0753 3 3 203.0815 5 5 205.0582 52 52 208.0463 7 7 215.0106 3 3 216.0090 3 3 219.0556 2 2 223.0682 102 102 224.0677 9 9 225.0587 3 3 226.0748 3 3 227.0407 3 3 228.0027 4 4 228.0174 8 8 229.0183 7 7 229.0339 3 3 229.0633 4 4 232.0438 2 2 234.0645 6 6 235.0451 4 4 235.0797 3 3 237.0887 3 3 239.0399 12 12 240.0480 4 4 241.0219 5 5 243.0015 291 291 243.0372 39 39 243.0694 4 4 244.0046 56 56 244.0376 4 4 244.1483 3 3 245.0161 3 3 245.0530 4 4 245.6861 2 2 251.0394 10 10 252.0456 4 4 254.0632 9 9 255.0333 3 3 256.0079 2 2 256.0494 3 3 257.0183 5 5 257.0556 4 4 258.0249 174 174 259.0250 6 6 259.0319 39 39 263.1022 5 5 264.0440 2 2 265.0588 6 6 267.0386 53 53 268.0392 5 5 270.0665 2 2 271.0803 2 2 272.0789 14 14 273.0491 18 18 273.0853 3 3 275.0539 3 3 276.1064 2 2 278.0681 2 2 279.0402 5 5 280.0512 2 2 281.0288 3 3 281.0552 11 11 282.0623 34 34 283.0346 4 4 283.0688 3 3 284.0262 2 2 284.0534 3 3 284.8791 2 2 286.0606 4 4 287.0578 2 2 287.1049 33 33 288.0768 5 5 288.0990 6 6 289.0657 3 3 290.1983 2 2 293.0577 8 8 294.0634 5 5 295.0332 17 17 295.0418 5 5 296.0364 5 5 296.0760 3 3 297.0457 3 3 297.0871 33 33 298.0526 4 4 298.0853 3 3 299.1010 4 4 300.0623 2 2 301.0457 6 6 301.0804 2 2 303.0887 14 14 305.0497 5 5 307.0352 3 3 308.1972 4 4 310.0597 36 36 311.0685 11 11 311.1034 3 3 312.0757 11 11 312.0856 3 3 313.0802 5 5 314.0500 4 4 315.0942 2 2 316.0721 4 4 319.0634 3 3 321.0531 7 7 321.0936 2 2 322.0173 3 3 322.0631 4 4 323.0301 16 16 323.0722 6 6 324.0694 4 4 324.1121 2 2 324.9835 4 4 325.0396 3 3 325.0820 456 456 325.1086 2 2 326.0490 3 3 326.0852 101 101 327.0967 35 35 327.8228 2 2 328.0954 5 5 329.0791 12 12 331.1002 3 3 331.8609 3 3 334.0178 2 2 337.0477 7 7 337.0845 7 7 338.0528 28 28 338.0947 4 4 339.0263 5 5 339.0916 3 3 340.0664 2 2 340.1069 143 143 341.0800 47 47 341.1121 45 45 342.0742 12 12 342.1203 20 20 343.0703 4 4 343.0883 16 16 343.1000 3 3 347.0805 4 4 347.1055 3 3 350.0226 6 6 351.0782 3 3 352.0744 6 6 352.1083 5 5 352.1877 11 11 353.0498 3 3 353.0747 17 17 353.0853 16 16 353.0950 24 24 354.0504 8 8 354.0847 3 3 355.1299 73 73 356.1327 7 7 357.0642 5 5 357.1457 18 18 358.1498 3 3 359.0838 4 4 365.0408 12 12 366.0547 5 5 366.0896 5 5 367.0166 2 2 367.0304 5 5 367.0430 5 5 367.0584 3 3 367.0931 3 3 368.1063 15 15 369.0726 93 93 370.0651 3 3 370.0775 25 25 375.0811 6 6 379.0519 7 7 379.1061 2 2 380.0641 9 9 381.0367 18 18 381.0714 3 3 381.1144 5 5 382.0405 11 11 383.0687 2 2 383.0960 3 3 383.1207 3 3 395.0922 8 8 396.0627 35 35 396.0956 10 10 397.0693 263 263 398.0732 64 64 398.1222 2 2 399.0802 7 7 411.0875 54 54 411.1306 2 2 412.0938 239 239 412.4715 2 2 413.0946 59 59 413.5479 2 2 414.0942 3 3 421.1154 2 2 422.1107 7 7 423.1106 2 2 426.1074 12 12 427.1188 999 999 428.0451 3 3 428.1216 224 224 429.0774 3 3 429.1223 38 38 430.1151 3 3 430.5982 2 2 439.1156 12 12 440.1140 5 5 454.1404 10 10 454.1569 3 3 469.1645 13 13 482.4667 2 2 483.1154 3 3 513.1411 2 2 513.1566 4 4 630.2689 3 3 1682.8257 3 3 1744.6516 2 2 //

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