MassBank Record: BS001134



 (Z)-3-Hydroxyhexadec-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: BS001134
RECORD_TITLE: (Z)-3-Hydroxyhexadec-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$NAME: (Z)-3-Hydroxyhexadec-7-enoic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H30O3 CH$EXACT_MASS: 270.2195 CH$SMILES: C(CC(CCC/C=C\CCCCCCCC)O)(=O)O CH$IUPAC: InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h9-10,15,17H,2-8,11-14H2,1H3,(H,18,19)/b10-9- CH$LINK: INCHIKEY CBHANIXDPMXBGZ-KTKRTIGZSA-N
AC$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 0.013 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$CHROMATOGRAPHY: RETENTION_TIME 1446.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0090010100-1bd6b8aa4c63a9d13f2a PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 187.1335 12 12 250.1444 22 22 269.2124 999 999 270.2155 211 211 271.2183 32 32 297.2426 31 31 337.1987 17 17 369.1363 37 37 370.1385 11 11 445.2587 27 27 556.0020 50 50 561.4128 102 102 562.4152 42 42 706.3836 14 14 720.3996 12 12 731.5302 75 75 732.5337 34 34 733.5176 18 18 853.6130 22 22 854.6166 12 12 //

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