ACCESSION: MSBNK-ISAS_Dortmund-IA000071
RECORD_TITLE: AA-[d8]; 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_0001337.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-03di-0019000000-add7ec0b02e1f4dd3ab7
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01350141826429 59.013 59.0133 3.413099492617318
  183.20234037700453 183.202 183.2024 -0.3254487686211169
  212.24018378006784 212.240 212.24 0.865906840540425
  239.2618512605366 239.262 239.2618 0.2142445497007015
  267.2929382324219 267.293 267.2929 0.1430356807097192
  311.28222977487667 precursor 311.283167876909 -3.013661287019817
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01350141826429 1236009.6442105267 65
  183.20234037700453 31349.685105263157 1
  212.24018378006784 275686.5010526316 14
  239.2618512605366 204863.48473684213 10
  267.2929382324219 2056018.0999999999 108
  311.28222977487667 18918508.789473683 998
//