ACCESSION: MSBNK-ISAS_Dortmund-IA000404
RECORD_TITLE: PGE2-[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_1min0241.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGE2-[d4]
CH$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](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
CH$LINK: CHEBI CHEBI:15551
CH$LINK: LIPIDMAPS LMFA03010003
CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N
CH$LINK: PUBCHEM CID:5280360

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$SPLASH: splash10-004i-0492000000-ef0d70e785e03e941296
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  179.1377173793172 179.138 179.1378 -0.4612130036415302
  193.15360822055584 193.153 193.1533 1.5957302093058945
  237.14316138295231 237.143 237.1432 -0.1628427367637939
  239.15843815562192 239.159 239.1589 -1.9311193440007681
  275.2313286984432 275.232 275.2315 -0.6223908119664173
  293.2426669929298 293.243 293.2425 0.5694704205285098
  319.22156893529484 319.221 319.2213 0.842472901662504
  337.23208932706194 337.232 337.2321 -0.031648642224153235
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  179.1377173793172 860.7014724999999 110
  193.15360822055584 3854.4347000000002 448
  237.14316138295231 182.613305 21
  239.15843815562192 847.4051000000001 118
  275.2313286984432 7871.924542857143 999
  293.2426669929298 194.7039 21
  319.22156893529484 1541.1594433333332 199
  337.23208932706194 889.8733766666668 123
//