ACCESSION: MSBNK-Antwerp_Univ-METOX_N108316_2347
RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1083

CH$NAME: Prostaglandin A1
CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.2301
CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
CH$LINK: CAS 14152-28-4
CH$LINK: CHEBI 15545
CH$LINK: LIPIDMAPS LMFA03010005
CH$LINK: PUBCHEM CID:5281912
CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N
CH$LINK: CHEMSPIDER 4445196

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-269
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 301.2168
MS$FOCUSED_ION: PRECURSOR_M/Z 359.2193
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5604
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-0006-9440000000-6389aa107b497144389e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0547 C7H7+ 1 91.0542 4.92
  171.065 C8H11O4+ 2 171.0652 -1.28
  172.1103 C9H16O3+ 2 172.1094 5.33
  198.1298 C11H18O3+ 1 198.125 24.11
  198.2219 C10H30O3+ 1 198.2189 14.96
  201.0381 C15H5O+ 1 201.0335 22.74
  235.0958 C13H15O4+ 2 235.0965 -3
  257.0731 C13H14NaO4+ 1 257.0784 -20.71
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0547 818.7 999
  171.065 30 36
  172.1103 72.5 88
  198.1298 76.4 93
  198.2219 209.2 255
  201.0381 145 176
  235.0958 122.4 149
  257.0731 138.2 168
//