MassBank Record: BS004016



 9-Trans-Palmitelaidic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS004016
RECORD_TITLE: 9-Trans-Palmitelaidic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.10.09)
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$NAME: 9-Trans-Palmitelaidic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H30O2 CH$EXACT_MASS: 254.2246 CH$SMILES: 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] CH$IUPAC: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ CH$LINK: INCHIKEY SECPZKHBENQXJG-BQYQJAHWSA-N CH$LINK: CAS 10030-73-6 CH$LINK: COMPTOX DTXSID7021603
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8498-1505.11 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1761.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 253.2167 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-1590500110-437a071e7d08786be604 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 253.2167 999 999 713.3187 161 161 856.4864 158 158 1022.3206 189 189 1115.5720 206 206 1119.5393 171 171 1128.1027 166 166 1195.5475 150 150 1242.5970 176 176 1450.0496 161 161 1486.5741 163 163 1489.7284 168 168 1489.7843 168 168 //

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