ACCESSION: MSBNK-ISAS_Dortmund-IA000092
RECORD_TITLE: PGE2-[d9]; 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_0001321.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: PGE2-[d9]
CH$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](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
CH$LINK: CHEBI
CHEBI:15551
CH$LINK: LIPIDMAPS
LMFA03010003
CH$LINK: INCHIKEY
XEYBRNLFEZDVAW-ARSRFYASSA-N
CH$LINK: PUBCHEM
CID:5280360
CH$LINK: COMPTOX
DTXSID4022947
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$FOCUSED_ION: BASE_PEAK 360.2738
MS$FOCUSED_ION: PRECURSOR_M/Z 360.2738
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0493000000-bf21f6a66570523c56cd
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.013494873046874 59.014 59.0135 -0.08687763182172877
122.15371284484863 122.154 122.1537 0.10515316877178989
175.1127197265625 175.113 175.1128 -0.45840987919161796
189.12846832275392 189.129 189.1285 -0.16749060081506015
226.21621475219726 226.216 226.2162 0.06521282418863876
233.11825256347657 233.118 233.1183 -0.2034869139079032
280.2630447387695 280.263 280.263 0.15963138036216737
324.2528305053711 324.253 324.2529 -0.21432230495781185
342.2633514404297 342.263 342.2631 0.7346407768729691
360.2737553914388 precursor 360.274188510909 -1.2021940067805585
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.013494873046874 739642.164 14
122.15371284484863 2930258.9850000003 58
175.1127197265625 4921523.3 97
189.12846832275392 18305133.75 362
226.21621475219726 1645771.025 32
233.11825256347657 1394300.3599999994 27
280.2630447387695 50403065.4 999
324.2528305053711 10227548.9 202
342.2633514404297 10259314.45 203
360.2737553914388 39248.99033333333 0
//
