ACCESSION: MSBNK-ISAS_Dortmund-IA000435
RECORD_TITLE: PGB2-[d4]; LC-ESI-QTOF; MS2; CE: 30.0; 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_1min0220.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 337.232208251953
MS$FOCUSED_ION: PRECURSOR_M/Z 337.232208251953
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-1910000000-529004df6b54af6dd5ed
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  57.03441874397848 57.034 57.0342 3.835312469983695
  113.0970897203979 113.097 113.0973 -1.8592804788079829
  167.1383812951916 167.138 167.1381 1.683010585805203
  179.13785679630865 179.138 179.1381 -1.3576324152247388
  211.12810925349274 211.128 211.128 0.5174751466042367
  239.15883290694734 239.159 239.1592 -1.53493176378287
  275.23288565992067 275.232 275.2319 3.581197966779243
  319.222942992183 319.222 319.2217 3.89382107480425
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.03441874397848 2269.7298 287
  113.0970897203979 8317.360833333334 998
  167.1383812951916 1066.2266925000001 122
  179.13785679630865 3140.0583500000002 380
  211.12810925349274 327.32965 37
  239.15883290694734 1856.13155 225
  275.23288565992067 248.75 31
  319.222942992183 662.129 76
//