ACCESSION: MSBNK-BS-BS004005
RECORD_TITLE: 10E, 12Z-Linoleic 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$NAME: 10E, 12Z-Linoleic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.2402
CH$SMILES: CCCCC/C=C\C=C\CCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+
CH$LINK: INCHIKEY GKJZMAHZJGSBKD-NMMTYZSQSA-N
CH$LINK: CAS 2420-56-6
CH$LINK: PUBCHEM CID:5282800

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$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 1816.8 sec

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

PK$SPLASH: splash10-004i-0092010000-9ed35273f7b305463ab9
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  128.0087 4 4
  279.2349 999 999
  280.2376 223 223
  281.2400 26 26
  347.2206 30 30
  348.2241 6 6
  377.1640 12 12
  379.1587 226 226
  380.1604 71 71
  381.1612 18 18
  430.2307 8 8
  556.0020 42 42
  557.0062 4 4
  581.4553 122 122
  582.4587 48 48
  583.4623 11 11
//