MassBank Record: BS001040



 Sinapoyl malate (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: BS001040
RECORD_TITLE: Sinapoyl malate (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$NAME: Sinapoyl malate (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H16O9 CH$EXACT_MASS: 340.0794 CH$SMILES: C(OC1=C(C(=C(C(=C1O[H])OC([H])([H])[H])[H])/C(=C(/C(=O)O[C@@]([H])(C(C(=O)O[H])([H])[H])C(=O)O[H])\[H])/[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1 CH$LINK: INCHIKEY DUDGAPSRYCQPBG-UFFNRZRYSA-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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$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 296.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0506 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0900000000-11a7aadc9e1c4ca8caba PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 103.0228 2 2 104.0311 12 12 105.0374 3 3 108.0256 1 1 109.0342 3 3 117.0396 26 26 118.0442 2 2 118.0476 1 1 119.0199 1 1 119.0552 19 19 121.0349 420 420 122.0384 27 27 123.0404 2 2 132.0275 25 25 133.0315 2 2 134.0435 5 5 135.0513 25 25 136.0231 1 1 136.0536 1 1 137.0298 2 2 145.0354 1 1 146.0422 1 1 147.0516 49 49 148.0231 4 4 148.0555 4 4 149.0311 999 999 150.0345 78 78 151.0377 9 9 152.0177 17 17 153.0236 1 1 162.0375 1 1 163.0472 34 34 164.0552 249 249 165.0267 16 16 165.0589 21 21 166.0311 1 1 166.0618 2 2 167.0415 4 4 169.0576 7 7 170.0622 1 1 177.0627 1 1 178.0339 2 2 179.0423 1 1 179.0802 5 5 180.0504 1 1 193.0228 122 122 194.0253 10 10 195.0303 1 1 207.0394 1 1 208.0468 54 54 209.0502 5 5 210.0506 1 1 223.0706 8 8 224.0741 1 1 //

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)