MassBank Record: BS001049



 Sinapoyl malate-1'-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: BS001049
RECORD_TITLE: Sinapoyl malate-1'-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$NAME: Sinapoyl malate-1'-methyl ester (NMR) CH$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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 43 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 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$CHROMATOGRAPHY: RETENTION_TIME 498 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 705.1342 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-056r-0495400000-bdc5500b7c69d8348774 PK$NUM_PEAK: 250 PK$PEAK: m/z int. rel.int. 103.0273 1 1 106.0105 2 2 115.0074 24 24 119.0198 2 2 121.0333 37 37 124.0202 2 2 125.0967 1 1 129.0234 15 15 132.0212 2 2 132.0253 2 2 138.0344 3 3 138.0387 3 3 139.0098 1 1 139.0423 3 3 139.0474 3 3 145.0229 2 2 145.0397 2 2 147.0346 238 238 148.0385 17 17 149.0294 87 87 150.0309 5 5 152.0180 2 2 153.0612 23 23 161.0282 4 4 163.0454 2 2 164.0531 153 153 165.0242 6 6 165.0479 2 2 165.0571 10 10 166.0278 1 1 166.0568 2 2 173.0299 14 14 174.0366 14 14 175.0089 35 35 175.0465 7 7 176.0525 3 3 176.2895 2 2 177.0618 1 1 179.0351 1 1 179.0743 12 12 179.0790 16 16 180.0824 4 4 181.0498 2 2 187.0086 3 3 187.0139 1 1 187.0453 2 2 188.0542 25 25 189.0611 36 36 190.0331 264 264 190.0658 8 8 191.0368 21 21 192.0407 3 3 193.0607 2 2 203.0314 2 2 203.0776 10 10 205.0573 999 999 205.0960 2 2 206.0605 104 104 207.0610 15 15 208.0438 4 4 211.3099 1 1 214.9994 2 2 215.0119 2 2 217.0578 2 2 218.0659 4 4 223.0682 377 377 224.0719 34 34 225.3908 2 2 226.0695 2 2 228.0135 4 4 228.0203 2 2 229.0253 8 8 232.0468 2 2 233.0881 4 4 234.0607 4 4 235.0470 2 2 239.0439 11 11 240.0451 2 2 241.0248 2 2 242.9543 2 2 243.0004 215 215 243.0385 30 30 244.0065 38 38 244.0352 2 2 245.0094 7 7 248.0298 1 1 248.8186 2 2 249.0828 9 9 250.0903 3 3 251.0412 7 7 252.0328 2 2 252.0547 2 2 253.0157 1 1 254.0647 8 8 255.0708 1 1 256.0496 1 1 257.0193 10 10 258.0245 113 113 259.0294 35 35 260.0286 3 3 261.0489 2 2 262.0479 2 2 262.0574 2 2 263.0995 2 2 264.0595 2 2 265.0638 3 3 266.0239 2 2 266.0663 3 3 267.0374 38 38 268.0426 7 7 269.0178 2 2 269.0884 3 3 271.1039 2 2 273.0534 4 4 275.0659 3 3 276.0767 2 2 277.0750 6 6 279.0379 4 4 281.0568 6 6 282.0614 22 22 283.0377 2 2 283.0624 7 7 284.1065 2 2 287.1005 2 2 291.0207 2 2 292.0483 3 3 293.0206 2 2 293.0520 3 3 294.0604 6 6 295.0353 21 21 295.0749 2 2 296.0382 5 5 296.0464 4 4 297.0454 4 4 297.0844 18 18 298.0863 2 2 306.0313 2 2 307.0297 2 2 307.0379 2 2 309.0793 2 2 309.0874 4 4 310.0494 2 2 310.0572 30 30 310.0974 2 2 311.0637 11 11 311.1013 2 2 312.0732 9 9 313.0409 2 2 321.0185 2 2 321.0692 29 29 322.0525 3 3 322.0715 8 8 323.0084 2 2 323.0333 11 11 323.0716 2 2 324.0803 5 5 325.0816 340 340 325.1194 2 2 326.0862 82 82 327.0937 36 36 328.0636 1 1 328.0833 2 2 328.1006 7 7 329.0805 6 6 333.0119 2 2 333.0540 2 2 335.0861 2 2 336.0709 2 2 338.0570 6 6 339.0232 3 3 339.0977 3 3 340.1042 93 93 341.0475 1 1 341.0760 46 46 341.1137 51 51 342.0862 4 4 342.1237 14 14 343.0880 12 12 343.1314 2 2 344.0967 2 2 345.0971 2 2 347.0321 2 2 348.0433 3 3 349.0102 3 3 351.0271 4 4 351.0674 2 2 352.0706 5 5 352.1160 2 2 353.0265 2 2 353.0378 3 3 353.0484 2 2 353.0860 1 1 353.0974 52 52 354.0503 10 10 354.1055 5 5 355.0468 3 3 355.0995 2 2 355.1290 50 50 356.1334 13 13 357.0719 11 11 357.1452 8 8 364.0347 5 5 365.0450 15 15 366.0537 2 2 367.0231 8 8 367.0618 2 2 367.0974 3 3 368.0193 2 2 368.1012 8 8 369.0719 86 86 370.0763 11 11 379.0565 8 8 380.0558 2 2 381.0345 11 11 381.0763 2 2 382.0429 6 6 382.0564 2 2 383.0571 1 1 383.0827 1 1 383.1342 3 3 384.0781 2 2 395.0908 7 7 395.1033 2 2 396.0609 21 21 396.0992 16 16 397.0698 201 201 398.0753 31 31 399.0754 11 11 400.0710 1 1 409.1382 2 2 411.0851 44 44 412.0926 245 245 412.1428 2 2 413.0981 46 46 414.0852 2 2 414.1070 7 7 425.1131 2 2 426.1011 6 6 426.1220 3 3 426.1660 1 1 427.0554 2 2 427.1178 683 683 427.1779 2 2 428.0529 2 2 428.1200 152 152 429.1200 20 20 429.1357 9 9 430.1279 7 7 430.5703 2 2 601.3296 2 2 //

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