ACCESSION: MSBNK-ISAS_Dortmund-IA000070
RECORD_TITLE: AA-[d8]; LC-ESI-QFT; MS2; CE: 20.0; 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_0001337.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: AA-[d8]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₂
CH$EXACT_MASS: 304.24023
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
CH$LINK: CHEBI CHEBI:15843
CH$LINK: LIPIDMAPS LMFA01030001
CH$LINK: INCHIKEY YZXBAPSDXZZRGB-DOFZRALJSA-N
CH$LINK: PUBCHEM CID:444899
CH$LINK: COMPTOX DTXSID4040420

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 311.2832
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2832
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0009000000-32c679423a1e9b6e04ce
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01349941052889 59.013 59.0133 3.3790777483162784
  212.24023678428247 212.240 212.24 1.1156439995969545
  239.26204766167535 239.262 239.2618 1.0351074653513717
  267.29289647152547 267.293 267.2929 -0.013200778925306437
  311.28220889442844 precursor 311.283167876909 -3.0807399162088083
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.01349941052889 236432.942631579 5
  212.24023678428247 295480.60736842104 6
  239.26204766167535 34165.97516666666 0
  267.29289647152547 3116425.4421052625 69
  311.28220889442844 44594878.94736842 999
//