ACCESSION: MSBNK-ISAS_Dortmund-IA000398
RECORD_TITLE: PGF2alpha-[d4]; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-08fs-0129000000-82c15b3a9a63eb824957
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013618686078104 59.014 59.0135 2.01116825986055
  169.15378867161633 169.154 169.1537 0.5242073707231159
  175.12787210567816 175.128 175.1279 -0.15927971422646758
  197.1483651835888 197.149 197.1486 -1.1910630416461971
  213.14319956761804 213.144 213.1436 -1.8786976570377167
  251.2321127467944 251.232 251.232 0.4487756113879171
  295.22124128618924 295.222 295.2218 -1.892522200931363
  313.2316287363149 313.232 313.2324 -2.4622730122010674
  357.2575109191547 precursor 357.258454860909 -2.6421817075489082
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.013618686078104 623.55566 90
  169.15378867161633 493.51422749999995 71
  175.12787210567816 799.6558666666666 113
  197.1483651835888 1329.083425 193
  213.14319956761804 1205.1040666666665 169
  251.2321127467944 781.174 114
  295.22124128618924 2361.30536 338
  313.2316287363149 6044.706 882
  357.2575109191547 7008.0185 999
//