MassBank Record: BS001042



 Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001042
RECORD_TITLE: Sinapoyl malate-4'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 478.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0493 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-01vn-0900000000-1f9f04bf00074ede1082 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 101.0318 8 8 109.0294 15 15 113.0288 11 11 119.0156 15 15 121.0331 702 702 122.0351 55 55 123.0149 8 8 134.0426 16 16 135.0499 140 140 136.0211 12 12 136.0495 11 11 137.0283 55 55 147.0518 20 20 148.0196 17 17 149.0289 999 999 150.0075 9 9 150.0333 107 107 150.0378 25 25 151.0456 12 12 152.0159 118 118 152.0198 15 15 163.0452 153 153 163.0511 10 10 164.0524 424 424 165.0262 100 100 165.0567 14 14 165.0631 12 12 166.0631 8 8 167.0398 17 17 169.0546 64 64 179.0792 12 12 192.4839 10 10 193.0204 754 754 194.0255 97 97 208.0440 291 291 209.0465 9 9 223.0690 32 32 225.0707 8 8 789.4370 9 9 1070.5721 9 9 1618.2705 9 9 1928.9740 14 14 //

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