ACCESSION: MSBNK-ISAS_Dortmund-IA000110
RECORD_TITLE: PGB2-[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_0000151.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGB2-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₄
CH$EXACT_MASS: 334.21441
CH$SMILES: CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1
CH$IUPAC: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1
CH$LINK: CHEBI CHEBI:28099
CH$LINK: LIPIDMAPS LMFA03010018
CH$LINK: INCHIKEY PRFXRIUZNKLRHM-HKVRTXJWSA-N
CH$LINK: PUBCHEM CID:5280881

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$FOCUSED_ION: BASE_PEAK 337.2324
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2324
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0769000000-696d1f252e1b133125af
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  57.0342212677002 57.034 57.0342 0.37289381102669356
  113.09732818603516 113.097 113.0973 0.2492193461036564
  167.1380928039551 167.138 167.1381 -0.043054485664395195
  179.13807907104493 179.138 179.1381 -0.11683140039262585
  211.1279609680176 211.128 211.128 -0.18487354783722593
  239.1591438293457 239.159 239.1592 -0.2348672110264997
  275.23192138671874 275.232 275.2319 0.07770436041026414
  319.2216506958008 319.222 319.2217 -0.15445127701908692
  337.2322738647461 precursor 337.232240090909 0.10015008380204207
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0342212677002 3154617.6450000005 30
  113.09732818603516 40970008 400
  167.1380928039551 12326508.15 120
  179.13807907104493 63902785.6 624
  211.1279609680176 25059299.5 244
  239.1591438293457 63859107.6 623
  275.23192138671874 12666698.25 123
  319.2216506958008 39624581.3 386
  337.2322738647461 102428124.4 998
//