ACCESSION: MSBNK-ISAS_Dortmund-IA000128
RECORD_TITLE: alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0000135.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: alpha-LA-[d14]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.24023
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
CH$LINK: CHEBI CHEBI:17351
CH$LINK: LIPIDMAPS LMFA01030120
CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N
CH$LINK: PUBCHEM CID:5280450
CH$LINK: COMPTOX DTXSID2025505

AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 291.3052
MS$FOCUSED_ION: PRECURSOR_M/Z 291.3052
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0090000000-e5dbf7c183336941f06c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  61.02609782748752 61.026 61.0261 -0.03559972663936579
  74.03254148695204 74.033 74.0326 -0.7903686749114879
  89.0879864162869 89.088 89.088 -0.1524752278814184
  215.2590849134657 215.259 215.2594 -1.4637527294399373
  247.31543477376303 247.316 247.3155 -0.26373695528614055
  271.281989203559 271.282 271.2819 0.3288223763561478
  291.3050537109375 precursor 291.305178270909 -0.4275927129803606
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  61.02609782748752 1605419.8666666667 10
  74.03254148695204 210509.4883333333 1
  89.0879864162869 203224.98555555556 1
  215.2590849134657 283405.365 1
  247.31543477376303 806570.5522222223 5
  271.281989203559 866652.5372222223 5
  291.3050537109375 149140843.55555555 999
//