MassBank Record: BS001044



 Sinapoyl malate-4'-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: BS001044
RECORD_TITLE: Sinapoyl malate-4'-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$NAME: Sinapoyl malate-4'-methyl ester (NMR) CH$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 26 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5.21447 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$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$FOCUSED_ION: PRECURSOR_M/Z 353.0701 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0910000000-78bf76a0baafe6999aa1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 129.0234 999 999 130.0885 79 79 147.0357 60 60 149.0261 107 107 164.0537 89 89 179.0755 53 53 190.0330 141 141 205.0598 176 176 223.0722 72 72 272.2830 48 48 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)