ACCESSION: MSBNK-ISAS_Dortmund-IA000403
RECORD_TITLE: PGE2-[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_1min0241.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: PGE2-[d4]
CH$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](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$LINK: PUBCHEM
CID:5280360
AC$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$SPLASH: splash10-0170-0149000000-33d8deb16ea47ad5fb5a
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
179.1380378328182 179.138 179.1378 1.3276528918779624
193.1533883843665 193.153 193.1533 0.4575866242331285
237.14347018418326 237.143 237.1432 1.139329246081563
239.15823419036596 239.159 239.1589 -2.7839634403271076
275.2311782276436 275.232 275.2315 -1.1690971286693759
293.2427479937211 293.243 293.2425 0.8456950171789234
319.22109557193727 319.221 319.2213 -0.640396059922702
337.23201823510743 337.232 337.2321 -0.2424588068658726
355.2433005929117 precursor 355.242804790909 1.395670780683559
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
179.1380378328182 161.605 18
193.1533883843665 2036.3344833333333 235
237.14347018418326 1864.5254333333332 216
239.15823419036596 136.11111 13
275.2311782276436 5056.6171 585
293.2427479937211 184.26162 23
319.22109557193727 8418.950599999998 999
337.23201823510743 6238.0518 734
355.2433005929117 1272.61458 141
//
