ACCESSION: MSBNK-Antwerp_Univ-METOX_N108341_CB20
RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1698
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.258 min
AC$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$FOCUSED_ION: BASE_PEAK 317.2132
MS$FOCUSED_ION: PRECURSOR_M/Z 371.1995
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13160
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$SPLASH: splash10-00di-1290000000-fa06aadbf62d630eb986
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.041 C7H5- 1 89.0397 15.24
  134.1794 C6H27Cl- 1 134.1807 -9.82
  148.1029 C8H17Cl- 1 148.1024 3.09
  149.0051 C11HO- 1 149.0033 12.09
  149.0396 C12H5- 2 149.0397 -0.57
  223.0271 C15H8Cl- 1 223.032 -21.99
  224.0266 C17H4O- 2 224.0268 -0.93
  324.0865 C20H17ClO2- 1 324.0923 -17.9
  339.041 C19H12ClO4- 1 339.043 -5.89
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  89.041 248.2 222
  134.1794 40.1 35
  148.1029 34.9 31
  149.0051 196.1 175
  149.0396 14.9 13
  223.0271 1114.4 999
  224.0266 120.9 108
  324.0865 90.1 80
  339.041 32.4 29
//