ACCESSION: MSBNK-ISAS_Dortmund-IA000391
RECORD_TITLE: PGD2-[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_1min0151.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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

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$FOCUSED_ION: BASE_PEAK 355.242797851563
MS$FOCUSED_ION: PRECURSOR_M/Z 355.242797851563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0170-0197000000-905949544da9609e29c0
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  121.06593123708582 121.066 121.0659 0.25801721063561045
  193.1533857167442 193.153 193.1534 -0.07394773171782565
  203.14361406934233 203.144 203.1441 -2.3920490807991532
  237.1435216638953 237.143 237.1433 0.9347255236754316
  255.15424119035097 255.154 255.1539 1.3371943402786084
  275.23177999833985 275.232 275.2316 0.6539886402266301
  319.22200855531656 319.222 319.2215 1.5931111049716509
  337.23236140135697 337.232 337.2323 0.18207436531817833
  355.24254760764524 precursor 355.242804790909 -0.7239647372263313
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.06593123708582 142.2439 7
  193.1533857167442 4587.02015 281
  203.14361406934233 180.23824 13
  237.1435216638953 13357.870285714287 818
  255.15424119035097 914.5602333333333 58
  275.23177999833985 9556.652142857143 584
  319.22200855531656 16406.187142857143 999
  337.23236140135697 2650.8222 162
  355.24254760764524 488.58162 29
//