ACCESSION: MSBNK-ISAS_Dortmund-IA000120
RECORD_TITLE: PGD2-[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_0001311.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGD2-[d4]
CH$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](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
CH$LINK: CHEBI CHEBI:15555
CH$LINK: LIPIDMAPS LMFA03010004
CH$LINK: INCHIKEY BHMBVRSPMRCCGG-OUTUXVNYSA-N
CH$LINK: PUBCHEM CID:448457
CH$LINK: COMPTOX DTXSID30897162

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$SPLASH: splash10-002f-0980000000-75961b1f97282c1b1c70
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  121.0660295988384 121.066 121.0659 1.0704817657608279
  193.15355963456003 193.153 193.1534 0.8264651827409144
  203.14432164242393 203.144 203.1441 1.0910601091646
  237.14342137386924 237.143 237.1433 0.5118165650591012
  255.15380954742432 255.154 255.1539 -0.3545020306436082
  275.23171675832646 275.232 275.2316 0.42421846352599835
  319.2215206748561 319.222 319.2215 0.06476649001934946
  337.2324861225329 337.232 337.2323 0.551911939886719
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121.0660295988384 296336.7036842106 56
  193.15355963456003 5227193.0 999
  203.14432164242393 795620.6231578946 152
  237.14342137386924 294337.74421052623 56
  255.15380954742432 7221.0417687499985 1
  275.23171675832646 4349314.315789473 831
  319.2215206748561 234905.16789473686 44
  337.2324861225329 24826.344 4
//