ACCESSION: MSBNK-ISAS_Dortmund-IA000392
RECORD_TITLE: PGD2-[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_1min0151.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGD2-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22497
CH$SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
CH$LINK: CHEBI CHEBI:15555
CH$LINK: LIPIDMAPS LMFA03010004
CH$LINK: INCHIKEY BHMBVRSPMRCCGG-OUTUXVNYSA-N
CH$LINK: PUBCHEM CID:448457

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$FOCUSED_ION: BASE_PEAK 355.242797851563
MS$FOCUSED_ION: PRECURSOR_M/Z 355.242797851563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004l-0691000000-c67ccdc6d103a5028e03
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  121.06541855999988 121.066 121.0659 -3.976677166032593
  193.15345474361058 193.153 193.1534 0.2834203827245065
  203.1441077487613 203.144 203.1441 0.03814416124067951
  237.14381791332886 237.143 237.1433 2.183967790147635
  275.2323304274602 275.232 275.2316 2.653864818677267
  319.2211253814408 319.222 319.2215 -1.173537995409644
  337.23163503740034 337.232 337.2323 -1.971823575718074
  355.2420792653384 precursor 355.242804790909 -2.042337130595461
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121.06541855999988 258.86154 18
  193.15345474361058 12461.616666666667 853
  203.1441077487613 1162.5308666666667 79
  237.14381791332886 2766.92015 189
  275.2323304274602 14592.6385 999
  319.2211253814408 3172.0857333333333 216
  337.23163503740034 331.29391333333336 23
  355.2420792653384 22.416666 1
//