ACCESSION: MSBNK-ISAS_Dortmund-IA000093
RECORD_TITLE: PGE2-[d9]; 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_0001321.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGE2-[d9]
CH$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$FOCUSED_ION: BASE_PEAK 360.2738
MS$FOCUSED_ION: PRECURSOR_M/Z 360.2738
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001r-0891000000-c03fc4fa2a68cc7437ac
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01349353790283 59.014 59.0135 -0.10950201510637976
  122.1537078857422 122.154 122.1537 0.06455590118748833
  175.1127082824707 175.113 175.1128 -0.523762564985432
  189.1284637451172 189.129 189.1285 -0.19169444486156823
  226.216259765625 226.216 226.2162 0.26419692760110436
  233.11821975708008 233.118 233.1183 -0.34421544737942816
  280.26305999755857 280.263 280.263 0.21407591661026296
  324.25288848876954 324.253 324.2529 -0.03550077880492321
  342.2633804321289 342.263 342.2631 0.8193466631305002
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01349353790283 1576537.69 77
  122.1537078857422 4710519.65 232
  175.1127082824707 4047909.97 199
  189.1284637451172 11262250.35 556
  226.216259765625 1959189.39 96
  233.11821975708008 168034.93469999998 8
  280.26305999755857 20222986.8 999
  324.25288848876954 1734919.9899999998 85
  342.2633804321289 1028406.9395 50
//