ACCESSION: MSBNK-Antwerp_Univ-METOX_N108416_CC60
RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 20eV; 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 1084

CH$NAME: Prostaglandin E1
CH$NAME: Alprostadil
CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₃₄O₅
CH$EXACT_MASS: 354.2406
CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
CH$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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
CH$LINK: CAS 745-65-3
CH$LINK: CHEBI 15544
CH$LINK: KEGG D00180
CH$LINK: LIPIDMAPS LMFA03010134
CH$LINK: PUBCHEM CID:5280723
CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N
CH$LINK: CHEMSPIDER 4444306

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 139-379
AC$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$FOCUSED_ION: BASE_PEAK 377.2316
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2298
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14161
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$SPLASH: splash10-004i-0019000000-01346123f39950e62c3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0388 C7H7O3+ 2 139.039 -1.23
  260.1522 C18H21Na+ 2 260.1535 -5.22
  276.1735 C17H24O3+ 2 276.172 5.53
  293.2065 C16H30NaO3+ 2 293.2087 -7.41
  294.1932 C19H27NaO+ 1 294.1954 -7.48
  303.1857 C17H28NaO3+ 1 303.1931 -24.31
  359.2148 C20H32NaO4+ 1 359.2193 -12.43
  377.2308 C20H34NaO5+ 1 377.2298 2.43
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  139.0388 27.4 15
  260.1522 53.2 29
  276.1735 80 44
  293.2065 132.8 73
  294.1932 29 15
  303.1857 79 43
  359.2148 136.1 74
  377.2308 1815.1 999
//