ACCESSION: MSBNK-BS-BS004025
RECORD_TITLE: 9Z, 11E-Linoleic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.10.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 9Z, 11E-Linoleic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.2402
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]
CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-
CH$LINK: CAS 2540-56-9
CH$LINK: COMPTOX DTXSID1041003
CH$LINK: INCHIKEY JBYXPOFIGCOSSB-GOJKSUSPSA-N
CH$LINK: PUBCHEM CID:5280644

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 0.012
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 1820.4 sec

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

PK$SPLASH: splash10-004i-0091010000-52cb4af6370469644ffa
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  279.2336 999 999
  280.2365 215 215
  281.2388 26 26
  347.2203 72 72
  348.2232 16 16
  379.1573 45 45
  380.1601 15 15
  415.2074 5 5
  430.2306 15 15
  556.0021 54 54
  557.0041 7 7
  581.4556 105 105
  582.4590 43 43
  583.4594 10 10
  611.5073 6 6
  649.4429 35 35
  650.4456 14 14
  666.0216 23 23
//