ACCESSION: MSBNK-ISAS_Dortmund-IA000433
RECORD_TITLE: PGB2-[d4]; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-000i-0009000000-6ae06b953e4569e326a4
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  113.09702499278171 113.097 113.0973 -2.431598440449903
  167.1379041746329 167.138 167.1381 -1.1716381071390745
  179.1379017067442 179.138 179.1381 -1.1069295466098672
  211.1279825513804 211.128 211.128 -0.08264474433390204
  239.15914612825432 239.159 239.1592 -0.22525474955787725
  275.2309177761056 275.232 275.2319 -3.5687138531849576
  319.22170939099317 319.222 319.2217 0.029418404805789146
  337.23294848274156 precursor 337.232240090909 2.1006053050915843
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  113.09702499278171 1186.9127349999999 27
  167.1379041746329 249.696125 5
  179.1379017067442 1872.5622499999997 38
  211.1279825513804 1485.4646400000001 30
  239.15914612825432 1764.64804 37
  275.2309177761056 489.63022 9
  319.22170939099317 2462.23162 53
  337.23294848274156 47346.16742857143 999
//