ACCESSION: MSBNK-ISAS_Dortmund-IA000353
RECORD_TITLE: PGE2-[d9]; 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_1min0164.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGE2-[d9]
CH$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

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$FOCUSED_ION: BASE_PEAK 360.274200439453
MS$FOCUSED_ION: PRECURSOR_M/Z 360.274200439453
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0593000000-719658dca6da068ecd2b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013358652073805 59.014 59.0135 -2.39517951308732
  122.1537889755787 122.154 122.1537 0.7283903698830312
  175.11285402972766 175.113 175.1128 0.3085424232388948
  189.1282821375281 189.129 189.1285 -1.1519283022578664
  226.21605672913958 226.216 226.2162 -0.6333359874565319
  233.11799392131425 233.118 233.1183 -1.31297579706597
  280.2636228560117 280.263 280.263 2.2223982892818657
  324.25269603225723 324.253 324.2529 -0.6290390703888729
  342.26339833695164 342.263 342.2631 0.8716597018584448
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.013358652073805 986.1563 53
  122.1537889755787 1975.66208 104
  175.11285402972766 2522.9726857142855 129
  189.1282821375281 8649.706 456
  226.21605672913958 1041.3163749999999 53
  233.11799392131425 596.9508625000001 31
  280.2636228560117 19275.24885714286 999
  324.25269603225723 4829.297066666667 248
  342.26339833695164 3475.993071428572 180
//