ACCESSION: MSBNK-ISAS_Dortmund-IA000039
RECORD_TITLE: LTB4-[d4]; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-0a4i-9200000000-d0abd1c63a57b56868e3
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01350116729736 59.013 59.0133 3.4088467745796893
  71.01365915934245 71.014 71.0135 2.2412547255734547
  130.06206130981445 130.062 130.0619 1.2402541747015938
  153.12552388509116 153.125 153.1253 1.4621038530920387
  197.1153081258138 197.115 197.1151 1.05585931158835
  277.2473831176758 277.247 277.2472 0.6604852123322201
  321.2372767130534 321.237 321.237 0.861398448379933
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01350116729736 2454209.316666667 999
  71.01365915934245 1047848.4216666669 426
  130.06206130981445 453083.52416666667 184
  153.12552388509116 304505.6558333333 123
  197.1153081258138 393332.00416666665 160
  277.2473831176758 52212.453 21
  321.2372767130534 52976.836749999995 21
//