ACCESSION: MSBNK-ISAS_Dortmund-IA000174
RECORD_TITLE: PGE2-[d4]; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-004l-0691000000-834a32ae70809473579c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  179.13798828125 179.138 179.1378 1.0510414329159432
  193.15358047485353 193.153 193.1533 1.4520841917486207
  237.1435760498047 237.143 237.1432 1.5857498957599394
  239.15907363891603 239.159 239.1589 0.7260399509578366
  275.23175354003905 275.232 275.2315 0.9211883054075585
  293.2424514770508 293.243 293.2425 -0.16547038449600998
  319.22156219482423 319.221 319.2213 0.8213575479881035
  337.23228759765624 337.232 337.2321 0.5562864752417178
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  179.13798828125 2812702.4650000003 221
  193.15358047485353 7996547.45 629
  237.1435760498047 130477.10350000001 10
  239.15907363891603 2028390.205 159
  275.23175354003905 12689232.95 998
  293.2424514770508 109349.21895000001 8
  319.22156219482423 1274856.33 100
  337.23228759765624 629732.7525000001 49
//