ACCESSION: MSBNK-BS-BS003992
RECORD_TITLE: Oleic acid; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.10.07)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Oleic acid
CH$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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
CH$LINK: CAS 112-80-1
CH$LINK: COMPTOX DTXSID1025809
CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-KTKRTIGZSA-N
CH$LINK: PUBCHEM CID:445639

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$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 1905 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0091000000-3946ac7663105c7c2700
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  281.2494 999 999
  282.2524 224 224
  283.2544 25 25
  349.2350 13 13
  379.1788 8 8
  381.1739 150 150
  382.1755 45 45
  383.1753 12 12
//