ACCESSION: MSBNK-ISAS_Dortmund-IA000010
RECORD_TITLE: PGF2alpha-[d4]; LC-ESI-QFT; MS2; CE: 20.0; 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_0000125.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE 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$LINK: PUBCHEM
CID:5280363
CH$LINK: COMPTOX
DTXSID9022946
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 357.2588
MS$FOCUSED_ION: PRECURSOR_M/Z 357.2588
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0009000000-4021a1f011446df4fb65
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.01351146697998 59.014 59.0135 0.19431113185893328
83.05022811889648 83.050 83.0503 -0.8655128700140872
169.15370178222656 169.154 169.1537 0.010536137111378248
175.12788754417784 175.128 175.1279 -0.07112414517403527
197.14875139508928 197.149 197.1486 0.76792373518292
213.14368911016555 213.144 213.1436 0.4180757271549175
251.23190016973587 251.232 251.232 -0.3973628524082229
295.2218395414807 295.222 295.2218 0.1339382141881464
313.23238554454986 313.232 313.2324 -0.04614928127800418
357.2585071382068 precursor 357.258454860909 0.14632907107419016
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.01351146697998 90168.91654999998 0
83.05022811889648 44680.24875 0
169.15370178222656 290015.0219047618 1
175.12788754417784 610119.3033333333 3
197.14875139508928 667852.7719047619 3
213.14368911016555 1066765.0180952381 5
251.23190016973587 788865.9357142856 4
295.2218395414807 3510722.5285714283 19
313.23238554454986 15685463.142857144 87
357.2585071382068 178132163.80952382 999
//
