MassBank Record: BS003909



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

ACCESSION: BS003909
RECORD_TITLE: Heptadecanoic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.08.20)
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$NAME: Heptadecanoic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C17H34O2 CH$EXACT_MASS: 270.2559 CH$SMILES: C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N CH$LINK: CAS 506-12-7 CH$LINK: COMPTOX DTXSID5021596
AC$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 94.8534-1505.2 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 1935.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0090000000-1e57778151b8b2a05362 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 128.0097 7 7 248.9737 2 2 269.2495 999 999 269.7682 6 6 270.2525 156 156 271.2553 17 17 279.0094 17 17 337.2353 6 6 367.1790 3 3 368.9784 2 2 369.1742 53 53 370.1762 15 15 371.1766 4 4 420.2474 5 5 430.0095 29 29 431.0108 4 4 431.1935 3 3 //

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