MassBank Record: BS003870



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

ACCESSION: BS003870
RECORD_TITLE: Decanoic 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$NAME: Decanoic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C10H20O2 CH$EXACT_MASS: 172.1463 CH$SMILES: C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) CH$LINK: INCHIKEY GHVNFZFCNZKVNT-UHFFFAOYSA-N CH$LINK: CAS 334-48-5 CH$LINK: COMPTOX DTXSID9021554
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8492-1505.11 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 1175.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0900000000-6ec01ce9b8fdc68d94a9 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 171.1396 999 999 172.1428 97 97 239.1261 17 17 271.0640 20 20 301.0963 18 18 362.0655 10 10 365.2669 68 68 366.2699 16 16 426.2071 34 34 427.2109 12 12 427.2362 13 13 488.2067 19 19 553.3757 16 16 559.3947 11 11 614.3488 14 14 740.4872 14 14 //

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