ACCESSION: MSBNK-BS-BS001065
RECORD_TITLE: 9Z,12Z-Linoleic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.11.25)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 9Z,12Z-Linoleic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.2402
CH$SMILES: OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
CH$LINK: COMPTOX DTXSID2025505
CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N
CH$LINK: PUBCHEM CID:5280450

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 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8506-1505.12
AC$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 1791.6 sec

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

PK$SPLASH: splash10-004i-0091021000-0e44779958d5744d873b
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  116.9283 18 18
  128.0099 36 36
  248.9719 13 13
  279.0091 39 39
  279.2334 999 999
  280.2361 174 174
  281.2388 20 20
  285.9664 19 19
  347.2197 67 67
  347.9377 15 15
  348.2226 15 15
  353.9542 13 13
  379.1577 47 47
  380.1595 16 16
  409.1897 17 17
  415.9248 16 16
  430.0084 14 14
  430.2303 21 21
  556.0020 297 297
  557.0045 38 38
  581.4540 55 55
  582.4579 25 25
  643.4223 13 13
  649.4401 19 19
  655.9904 15 15
  666.0197 114 114
  667.0231 19 19
  683.0099 14 14
  732.4522 12 12
  737.9509 13 13
  749.0306 11 11
  877.6557 12 12
  883.6742 14 14
//