ACCESSION: MSBNK-ISAS_Dortmund-IA000037
RECORD_TITLE: LTB4-[d4]; 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_0001331.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: LTB4-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
CH$LINK: CHEBI CHEBI:15647
CH$LINK: LIPIDMAPS LMFA03020001
CH$LINK: INCHIKEY VNYSSYRCGWBHLG-AMOLWHMGSA-N
CH$LINK: PUBCHEM CID:5280492

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$FOCUSED_ION: BASE_PEAK 339.2463
MS$FOCUSED_ION: PRECURSOR_M/Z 339.2463
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0309000000-9775fc5180ad348f99b0
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348348764273 59.013 59.0133 3.1092591454364986
  71.01366131122296 71.014 71.0135 2.2715571400272427
  130.06207275390625 130.062 130.0619 1.3282437534858111
  153.1255387526292 153.125 153.1253 1.559197788979168
  197.11522146371695 197.115 197.1151 0.6162070634603882
  277.2474318284255 277.247 277.2472 0.8361795013981485
  321.237058199369 321.237 321.237 0.18117268237218156
  339.2472839355469 precursor 339.247890160909 -1.786968702495885
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01348348764273 472114.3146153846 73
  71.01366131122296 361172.38461538457 56
  130.06207275390625 192122.80846153846 29
  153.1255387526292 157978.35384615388 24
  197.11522146371695 2953695.4153846153 458
  277.2474318284255 129929.35653846154 20
  321.237058199369 1186447.1307692307 184
  339.2472839355469 6439737.307692308 999
//