MassBank Record: BS001078



 Palmitic acid (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001078
RECORD_TITLE: Palmitic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.08.26)
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$NAME: Palmitic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H32O2 CH$EXACT_MASS: 256.2402 CH$SMILES: OC(CCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) CH$LINK: INCHIKEY IPCSVZSSVZVIGE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2021602
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8493-1505.14 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1877.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0091000000-4f6858c1cc0f04cbabf5 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 116.9286 14 14 128.0102 16 16 255.2334 999 999 256.2365 147 147 257.2391 14 14 267.9277 11 11 279.0096 44 44 323.2200 12 12 355.1584 142 142 356.1599 38 38 430.0093 56 56 431.1917 17 17 533.4541 25 25 556.0020 37 37 587.5068 18 18 666.0190 16 16 747.5173 13 13 //

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