MassBank Record: IA000128



 alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000128
RECORD_TITLE: alpha-LA-[d14]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
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]1-
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 1.4914084355555555E8 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)