MassBank Record: BS001136



 (Z)-3-Hydroxyoctadec-7-enoic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001136
RECORD_TITLE: (Z)-3-Hydroxyoctadec-7-enoic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.08.25)
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$NAME: (Z)-3-Hydroxyoctadec-7-enoic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H34O3 CH$EXACT_MASS: 298.2508 CH$SMILES: C(CC(CCC/C=C\CCCCCCCCCC)O)(=O)O CH$IUPAC: InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h11-12,17,19H,2-10,13-16H2,1H3,(H,20,21)/b12-11- CH$LINK: INCHIKEY FDASJJZDUIYPQA-QXMHVHEDSA-N
AC$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: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1657.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0090000000-d60d0f59ec0e24085317 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 297.2441 999 999 297.7888 13 13 298.2473 213 213 299.2495 29 29 353.1996 23 23 397.1683 38 38 398.1703 13 13 617.4764 42 42 618.4794 19 19 937.7073 11 11 //