MassBank Record: BS001043



 Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001043
RECORD_TITLE: Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0079 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 427.0817 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00mp-0098100000-25328be2dccfed0f7160 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 215.0110 80 80 215.0197 80 80 227.0374 73 73 239.0403 184 184 243.0031 999 999 243.0362 103 103 245.0124 94 94 251.0440 230 230 252.0375 66 66 254.0638 158 158 267.0228 136 136 267.0396 520 520 269.0464 87 87 279.0446 97 97 281.0561 178 178 282.0680 207 207 310.0536 211 211 323.0357 178 178 325.0838 862 862 340.0995 99 99 341.0700 75 75 341.1146 108 108 353.0816 108 108 355.1280 178 178 356.1398 125 125 369.0722 244 244 396.0787 84 84 397.0699 724 724 398.0785 80 80 411.0774 85 85 412.0922 280 280 412.1065 82 82 413.0909 68 68 427.1204 129 129 473.9984 78 78 839.2493 80 80 1913.5465 71 71 1916.4020 87 87 //

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