ACCESSION: MSBNK-ISAS_Dortmund-IA000119
RECORD_TITLE: PGD2-[d4]; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-004l-0591000000-f4baa6b80a795d358e51
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  121.06599265650699 121.066 121.0659 0.765339430764155
  193.1535540129009 193.153 193.1534 0.7973605481432864
  203.14435296309622 203.144 203.1441 1.245239690487337
  237.1433683696546 237.143 237.1433 0.28830523398561986
  255.1539121928968 255.154 255.1539 0.047786441044878364
  275.23170551500823 275.232 275.2316 0.38336807332160705
  319.2214837325247 319.222 319.2215 -0.050959836103651915
  337.23249736585115 337.232 337.2323 0.5852519202402583
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121.06599265650699 104646.53884210526 10
  193.1535540129009 7406507.736842105 774
  203.14435296309622 379318.584736842 39
  237.1433683696546 2226734.457894737 232
  255.1539121928968 25311.69842105263 2
  275.23170551500823 9551398.52631579 999
  319.2214837325247 2310764.0578947375 241
  337.23249736585115 198030.1768421053 20
//