ACCESSION: MSBNK-ISAS_Dortmund-IA000509
RECORD_TITLE: LTB4-[d4]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [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 STD_neg_MSMS_1min0145.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 339.247894287109
MS$FOCUSED_ION: PRECURSOR_M/Z 339.247894287109
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-006t-2903000000-72c2246c01ac09b8e12d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  71.0136337578165 71.014 71.0135 1.883554767945251
  130.06205557745596 130.062 130.0619 1.1961800955037256
  153.12539628699054 153.125 153.1253 0.6288117673374468
  197.1150847237013 197.115 197.1151 -0.07749938355693523
  277.24760861697985 277.247 277.2472 1.473836272662301
  321.2369505038359 321.237 321.237 -0.15407989776711709
  339.24750228047424 precursor 339.247890160909 -1.1433540074772952
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  71.0136337578165 1891.3264 401
  130.06205557745596 2034.9677500000003 428
  153.12539628699054 1432.3765333333333 308
  197.1150847237013 4557.2238285714275 999
  277.24760861697985 261.562035 61
  321.2369505038359 1138.6692 249
  339.24750228047424 1653.0436 349
//