ACCESSION: MSBNK-ISAS_Dortmund-IA000118
RECORD_TITLE: PGD2-[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_0001311.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-0170-0295000000-58909677e1be0265255d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  121.06595993041992 121.066 121.0659 0.495023123131233
  193.15355802837172 193.153 193.1534 0.8181495728558777
  203.14456337376646 203.144 203.1441 2.281010211168288
  237.14336274799547 237.143 237.1433 0.2645994867505537
  255.15397322805305 255.154 255.1539 0.2869956251882522
  275.23172157689146 275.232 275.2316 0.4417257736135946
  319.2214612458882 319.222 319.2215 -0.1214019476567832
  337.2322628623561 337.232 337.2323 -0.11012481284785156
  355.2427062988281 precursor 355.242804790909 -0.2772528523205445
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.06595993041992 10032.758211111113 1
  193.15355802837172 3767802.426315789 403
  203.14456337376646 52121.744947368425 5
  237.14336274799547 7989781.263157895 856
  255.15397322805305 369367.1152631579 39
  275.23172157689146 7394207.184210527 792
  319.2214612458882 9320694.342105264 999
  337.2322628623561 1083528.0836842107 116
  355.2427062988281 72601.68 7
//