ACCESSION: MSBNK-ISAS_Dortmund-IA000172
RECORD_TITLE: PGE2-[d4]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [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 QExHF03_NM_0001313.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE 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$LINK: PUBCHEM CID:5280360
CH$LINK: COMPTOX DTXSID4022947

AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 355.2428
MS$FOCUSED_ION: PRECURSOR_M/Z 355.2428
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0170-0169000000-296dda4e3b3544322b9d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  179.13799972534179 179.138 179.1378 1.1149257264423516
  193.1535758972168 193.153 193.1533 1.4283846913064846
  237.1434181213379 237.143 237.1432 0.9197874443935291
  239.15903701782227 239.159 239.1589 0.5729154226630501
  275.2317459106445 275.232 275.2315 0.8934683876973762
  293.2423889160156 293.243 293.2425 -0.37881270409923934
  319.22149658203125 319.221 319.2213 0.6158174008589802
  337.2322143554687 337.232 337.2321 0.3391001887049378
  355.24279327392577 precursor 355.242804790909 -0.032420032392094886
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  179.13799972534179 1145352.617 37
  193.1535758972168 9656560.8 314
  237.1434181213379 5978691.575 194
  239.15903701782227 916591.0574999999 29
  275.2317459106445 30270230 986
  293.2423889160156 620022.9564999999 20
  319.22149658203125 30643641.8 999
  337.2322143554687 23183171.3 755
  355.24279327392577 1419887.5399999998 46
//