ACCESSION: MSBNK-ISAS_Dortmund-IA000038
RECORD_TITLE: LTB4-[d4]; 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_0001331.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-0592-7901000000-29b6304c24ac229176bc
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01350080049955 59.013 59.0133 3.4026312636016147
  71.01365720308743 71.014 71.0135 2.2137070760700106
  130.0620621901292 130.062 130.0619 1.2470226038388412
  153.1255117563101 153.125 153.1253 1.382895642236749
  197.11522263746994 197.115 197.1151 0.6221617214485773
  277.2473895733173 277.247 277.2472 0.6837699976301143
  321.23707463191107 321.237 321.237 0.23232663433695427
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01350080049955 1774357.1384615388 757
  71.01365720308743 1033617.6992307692 441
  130.0620621901292 487662.63538461545 208
  153.1255117563101 466146.01615384617 198
  197.11522263746994 2339363.161538461 999
  277.2473895733173 170211.67769230765 72
  321.23707463191107 507513.46692307695 216
//