ACCESSION: MSBNK-ISAS_Dortmund-IA000397
RECORD_TITLE: PGF2alpha-[d4]; LC-ESI-QTOF; MS2; CE: 10.0; 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_1min0194.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 357.258514404297
MS$FOCUSED_ION: PRECURSOR_M/Z 357.258514404297
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0009000000-6742ae7455593a9b6588
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  175.12788341499964 175.128 175.1279 -0.0947022169165308
  197.148208074176 197.149 197.1486 -1.9879716315022837
  213.14286636641336 213.144 213.1436 -3.4419686382051418
  251.2318695827416 251.232 251.232 -0.5191108553407733
  295.22224296527645 295.222 295.2218 1.5004490740473897
  313.2330232201047 313.232 313.2324 1.9896412527192637
  357.25753919500414 precursor 357.258454860909 -2.5630349467923574
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  175.12788341499964 212.2104675 5
  197.148208074176 181.97999800000002 5
  213.14286636641336 293.68143 7
  251.2318695827416 202.52745000000002 5
  295.22224296527645 464.26270999999997 12
  313.2330232201047 757.2622 23
  357.25753919500414 36284.72757142857 999
//