MassBank Record: BS003880



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

ACCESSION: BS003880
RECORD_TITLE: Tridecanoic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.08.18)
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$NAME: Tridecanoic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C13H26O2 CH$EXACT_MASS: 214.1933 CH$SMILES: C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) CH$LINK: INCHIKEY SZHOJFHSIKHZHA-UHFFFAOYSA-N CH$LINK: CAS 638-53-9 CH$LINK: COMPTOX DTXSID4021684
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8456-1505.06 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 1567.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0090000000-2dadd8baad50427686a7 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 213.1871 999 999 214.1901 139 139 215.1921 12 12 281.1739 29 29 313.1112 46 46 314.1136 12 12 343.1434 18 18 449.3617 55 55 450.3641 14 14 510.3004 14 14 511.3296 14 14 679.5208 17 17 685.5381 10 10 //

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