ACCESSION: MSBNK-ISAS_Dortmund-IA000012
RECORD_TITLE: PGF2alpha-[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_0000125.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGF2alpha-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₄O₅
CH$EXACT_MASS: 354.24062
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
CH$LINK: CHEBI CHEBI:15553
CH$LINK: LIPIDMAPS LMFA03010002
CH$LINK: INCHIKEY PXGPLTODNUVGFL-YNNPMVKQSA-N
CH$LINK: PUBCHEM CID:5280363
CH$LINK: COMPTOX DTXSID9022946

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$FOCUSED_ION: BASE_PEAK 357.2588
MS$FOCUSED_ION: PRECURSOR_M/Z 357.2588
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01ot-1963000000-35bf05f79df48b7c07d5
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01352100372314 59.014 59.0135 0.3559138696064402
  83.05027236938477 83.050 83.0503 -0.33269735602738265
  169.15376052856445 169.154 169.1537 0.357831749862533
  175.1279083251953 175.128 175.1279 0.04753780123838129
  197.14864349365234 197.149 197.1486 0.2206135491508391
  213.14367446899413 213.144 213.1436 0.34938414359355213
  251.23196334838866 251.232 251.232 -0.14588751165234876
  295.2217712402344 295.222 295.2218 -0.09741748610147287
  313.232405090332 313.232 313.2324 0.0162509754644641
  357.2587463378906 precursor 357.258454860909 0.8158714724510567
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01352100372314 3412380.96 183
  83.05027236938477 2488676.2749999994 133
  169.15376052856445 5981341.475 321
  175.1279083251953 6599050.425 354
  197.14864349365234 18597261.6 999
  213.14367446899413 5208245.6 279
  251.23196334838866 8922709.35 479
  295.2217712402344 8683831.85 466
  313.232405090332 10002845.975 537
  357.2587463378906 2644320.7 142
//