ACCESSION: MSBNK-Antwerp_Univ-METOX_N108342_571D
RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]-
DATE: 2022.04.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 88-1563
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 317.2126
MS$FOCUSED_ION: PRECURSOR_M/Z 371.1995
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16163
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$SPLASH: splash10-00di-1090000000-97b1d3c1fef5dbf99711
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.041 C7H5- 1 89.0397 15.28
  147.0829 C10H11O- 2 147.0815 8.95
  223.0277 C15H8Cl- 1 223.032 -19.43
  223.1292 C14H20Cl- 2 223.1259 14.64
  311.159 C20H23O3- 1 311.1653 -20.03
  335.2242 C20H31O4- 1 335.2228 4.2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  89.041 151.3 126
  147.0829 23 19
  223.0277 1196.8 999
  223.1292 70.2 58
  311.159 95.3 79
  335.2242 24.8 20
//