ACCESSION: MSBNK-ISAS_Dortmund-IA000124
RECORD_TITLE: Resolvin D1-[d5]; 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_0001333.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D1-[d5]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₅
CH$EXACT_MASS: 376.22497
CH$SMILES: C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O
CH$IUPAC: InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1
CH$LINK: CHEBI CHEBI:81564
CH$LINK: LIPIDMAPS LMFA04000006
CH$LINK: INCHIKEY OIWTWACQMDFHJG-CCFUIAGSSA-N
CH$LINK: PUBCHEM CID:44251266

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$FOCUSED_ION: BASE_PEAK 380.2491
MS$FOCUSED_ION: PRECURSOR_M/Z 380.2491
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000f-0952000000-e40af6fe9e213fd5b222
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013494344858024 59.013 59.0133 3.293238270387503
  121.06593557504507 121.066 121.0658 1.1198459439102835
  135.08160869891827 135.081 135.0814 1.5449863435461393
  141.0557403564453 141.056 141.0557 0.28610290339818173
  163.07652634840744 163.076 163.0764 0.7747804553279214
  220.17547607421875 220.175 220.1753 0.7997001423733454
  238.186037503756 238.186 238.1859 0.5772959524719409
  277.14446786733777 277.144 277.1443 0.6057037353948481
  362.2386075533353 362.238 362.238 1.6772214271749326
  380.2490492600661 precursor 380.249081534909 -0.08487816137204389
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013494344858024 87317.243 16
  121.06593557504507 194122.42384615383 36
  135.08160869891827 1044968.9961538462 194
  141.0557403564453 5365810.692307692 999
  163.07652634840744 538967.12 100
  220.17547607421875 1891471.2230769226 352
  238.186037503756 2091786.1846153846 389
  277.14446786733777 152049.93353846154 28
  362.2386075533353 97425.77653846155 18
  380.2490492600661 2149352.176923077 400
//