ACCESSION: MSBNK-ISAS_Dortmund-IA000399
RECORD_TITLE: PGF2alpha-[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_1min0194.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV 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

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$FOCUSED_ION: BASE_PEAK 357.258514404297
MS$FOCUSED_ION: PRECURSOR_M/Z 357.258514404297
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01ot-4972000000-2bc7036b58aa988da691
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01371179229986 59.014 59.0135 3.588878813456323
  83.05009656859015 83.050 83.0503 -2.449496387713695
  169.1534643676494 169.154 169.1537 -1.3930073689240747
  175.12798152602332 175.128 175.1279 0.4655227596987267
  197.14835106076595 197.149 197.1486 -1.262698462251323
  213.14371027774905 213.144 213.1436 0.5173870998645792
  251.23170997251427 251.232 251.232 -1.1544209566073425
  295.22078459221245 295.222 295.2218 -3.439474278293609
  313.23237824934904 313.232 313.2324 -0.06943933946714873
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01371179229986 960.7216000000001 436
  83.05009656859015 690.9722866666667 296
  169.1534643676494 457.8072 216
  175.12798152602332 553.8201320000001 241
  197.14835106076595 2253.8015 999
  213.14371027774905 820.6843833333332 355
  251.23170997251427 957.27819 430
  295.22078459221245 786.40598 356
  313.23237824934904 807.9867200000001 358
//