MassBank Record: BS001047



 Sinapoyl malate-1'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:26 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001047
RECORD_TITLE: Sinapoyl malate-1'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:26 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 26 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 353.077 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4m-0940000000-f207538af1c4d5332657 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 115.0065 22 22 117.0370 8 8 119.0176 91 91 119.0566 8 8 120.0084 8 8 120.0182 7 7 121.0328 98 98 122.0323 5 5 128.0365 4 4 129.0211 28 28 132.0269 13 13 133.0313 6 6 146.0487 5 5 146.7300 6 6 147.0131 49 49 147.0347 198 198 147.0498 31 31 148.0368 9 9 149.0288 360 360 149.0328 20 20 150.0318 37 37 161.0315 5 5 162.0406 7 7 164.0530 487 487 165.0219 8 8 165.0557 36 36 165.8829 5 5 175.0084 318 318 176.0112 49 49 178.0228 4 4 178.0329 4 4 179.0455 4 4 179.0764 68 68 189.0206 12 12 189.0610 5 5 190.0327 948 948 190.0692 4 4 191.0367 93 93 193.0594 8 8 195.0944 4 4 203.0421 5 5 205.0574 999 999 205.7722 5 5 206.0597 99 99 207.0620 11 11 208.0412 7 7 217.0479 6 6 218.0620 7 7 223.0686 169 169 223.0866 8 8 224.0730 18 18 233.0699 6 6 234.0733 12 12 235.0813 23 23 240.0805 4 4 250.0604 4 4 250.0683 7 7 251.0792 91 91 251.0871 5 5 252.0773 8 8 261.0640 11 11 261.0751 3 3 263.0769 10 10 263.0865 6 6 279.0377 5 5 279.0782 53 53 280.0776 9 9 282.0992 5 5 286.8671 3 3 295.0667 20 20 307.0792 5 5 309.7861 4 4 310.0908 6 6 310.1024 12 12 322.0857 4 4 322.0975 12 12 323.0638 68 68 324.0700 9 9 325.0689 5 5 338.0836 6 6 338.0946 6 6 354.1270 5 5 400.6309 8 8 673.5674 5 5 740.2032 4 4 938.7583 4 4 1914.6165 5 5 //

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