ACCESSION: MSBNK-BS-BS001073
RECORD_TITLE: a-Linolenic acid (NMR); 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$NAME: a-Linolenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₃₀O₂
CH$EXACT_MASS: 278.2246
CH$SMILES: OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
CH$LINK: COMPTOX DTXSID7025506
CH$LINK: INCHIKEY DTOSIQBPPRVQHS-PDBXOOCHSA-N
CH$LINK: PUBCHEM CID:5280934

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 1672.2 sec

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

PK$SPLASH: splash10-004i-0091010000-6922411e48d747e592b5
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  116.9278 2 2
  128.0094 3 3
  271.2267 2 2
  277.2178 999 999
  278.2205 215 215
  279.2228 25 25
  280.2242 1 1
  311.1674 2 2
  345.2040 19 19
  346.2070 4 4
  375.1460 6 6
  377.1421 104 104
  378.1441 32 32
  379.1449 9 9
  407.1754 1 1
  428.2151 5 5
  556.0020 40 40
  557.0052 5 5
  561.4518 1 1
  577.4230 100 100
  578.4258 40 40
  579.4284 9 9
  645.4097 9 9
  646.4103 4 4
  717.3381 1 1
  728.4226 10 10
  729.4272 4 4
  871.6094 10 10
  872.6145 6 6
  877.6268 36 36
  878.6306 21 21
  879.6359 6 6
  889.5833 4 4
  890.5848 2 2
  945.6097 3 3
  946.6097 1 1
  1028.6265 6 6
  1029.6281 3 3
  1171.8131 6 6
  1172.8191 2 2
  1177.8322 13 13
  1178.8359 11 11
  1179.8347 3 3
  1328.8026 1 1
  1472.0129 1 1
  1473.0157 1 1
  1478.0328 5 5
  1479.0422 6 6
//