ACCESSION: MSBNK-ISAS_Dortmund-IA000393
RECORD_TITLE: PGD2-[d4]; LC-ESI-QTOF; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-002f-0970000000-5e860bea6d2172fc5a35
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  121.06568380438209 121.066 121.0659 -1.7857680644130216
  193.15373062228426 193.153 193.1534 1.7117083326129026
  203.14377448391022 203.144 203.1441 -1.602390075707102
  237.1423023014904 237.143 237.1433 -4.207154533236292
  275.2313364652014 275.232 275.2316 -0.9575019677665498
  319.22193876979907 319.222 319.2215 1.3744995217273568
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  121.06568380438209 1008.46313 185
  193.15373062228426 5155.81455 999
  203.14377448391022 1353.6282666666666 277
  237.1423023014904 351.0726 64
  275.2313364652014 3388.3569 660
  319.22193876979907 141.19681 26
//