ACCESSION: MSBNK-ISAS_Dortmund-IA000434
RECORD_TITLE: PGB2-[d4]; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-01ri-0966000000-652b61767c2f485b8255
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  57.03396802278726 57.034 57.0342 -4.067335260820308
  113.0971035882818 113.097 113.0973 -1.7366614252236419
  167.13822031155192 167.138 167.1381 0.7198331913399503
  179.13767127949515 179.138 179.1381 -2.3932402144956977
  211.12768441099524 211.128 211.128 -1.4947757035430698
  239.15875870010936 239.159 239.1592 -1.84521394392459
  275.23140536696314 275.232 275.2319 -1.7971501008827657
  319.22155210764726 319.222 319.2217 -0.4632904116982436
  337.2319969554295 precursor 337.232240090909 -0.7209734141617794
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.03396802278726 1123.0181 131
  113.0971035882818 7158.856124999999 816
  167.13822031155192 1661.0244500000001 189
  179.13767127949515 7233.40304 841
  211.12768441099524 2711.1394833333334 307
  239.15875870010936 7318.269333333333 844
  275.23140536696314 1339.367025 147
  319.22155210764726 3269.9664714285714 374
  337.2319969554295 8764.271328571429 999
//