MassBank Record: BS004001



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

ACCESSION: BS004001
RECORD_TITLE: Trans-Vaccenic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.10.08)
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$NAME: Trans-Vaccenic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H34O2 CH$EXACT_MASS: 282.2559 CH$SMILES: C(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$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+ CH$LINK: INCHIKEY UWHZIFQPPBDJPM-BQYQJAHWSA-N CH$LINK: CAS 693-72-1 CH$LINK: COMPTOX DTXSID301009341
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 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8507-1505.13 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1902.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0090000000-0011cddb04541bd8b399 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 281.2489 999 999 282.2524 164 164 349.2364 29 29 381.1740 44 44 585.4869 38 38 //

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