ACCESSION: MSBNK-Antwerp_Univ-METOX_N108412_A098
RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-188
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$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$FOCUSED_ION: BASE_PEAK 377.2317
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30137
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$SPLASH: splash10-007o-9400000000-19305d8aca01b79775c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0131 C3H3O2+ 1 71.0128 5.22
  77.0396 C6H5+ 1 77.0386 13.28
  79.0535 C6H7+ 1 79.0542 -8.78
  81.0701 C6H9+ 1 81.0699 2.87
  83.0498 C5H7O+ 1 83.0491 7.44
  83.0839 C6H11+ 1 83.0855 -20.11
  91.0545 C7H7+ 1 91.0542 3.21
  93.0696 C7H9+ 1 93.0699 -3.24
  95.0485 C6H7O+ 1 95.0491 -7.13
  95.0849 C7H11+ 1 95.0855 -6.95
  97.0636 C6H9O+ 1 97.0648 -12.29
  105.0699 C8H9+ 1 105.0699 0.6
  107.0508 C7H7O+ 1 107.0491 15.15
  107.0843 C8H11+ 1 107.0855 -11.15
  109.0627 C7H9O+ 1 109.0648 -18.87
  111.0435 C6H7O2+ 1 111.0441 -5.16
  117.0694 C9H9+ 1 117.0699 -4.06
  119.0859 C9H11+ 1 119.0855 2.98
  121.0649 C8H9O+ 1 121.0648 0.7
  121.1018 C9H13+ 1 121.1012 4.8
  129.0705 C10H9+ 1 129.0699 4.44
  133.0633 C9H9O+ 1 133.0648 -11.3
  137.0955 C9H13O+ 1 137.0961 -4.23
  142.0759 C11H10+ 1 142.0777 -12.55
  143.0859 C11H11+ 1 143.0855 2.57
  145.0675 C10H9O+ 1 145.0648 18.66
  145.0997 C11H13+ 1 145.1012 -10.2
  147.078 C10H11O+ 1 147.0804 -16.58
  153.0706 C12H9+ 1 153.0699 4.41
  175.1492 C13H19+ 1 175.1481 6.34
  187.1107 C13H15O+ 1 187.1117 -5.47
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  71.0131 989.1 826
  77.0396 245.3 205
  79.0535 561.1 469
  81.0701 914.9 764
  83.0498 290.3 242
  83.0839 213.7 178
  91.0545 1195.1 999
  93.0696 663.1 554
  95.0485 260.5 217
  95.0849 330.7 276
  97.0636 117.7 98
  105.0699 695.7 581
  107.0508 87.6 73
  107.0843 65.1 54
  109.0627 56 46
  111.0435 119.2 99
  117.0694 214 178
  119.0859 331.6 277
  121.0649 126.2 105
  121.1018 75 62
  129.0705 150.2 125
  133.0633 175 146
  137.0955 89.7 75
  142.0759 111.9 93
  143.0859 70.5 58
  145.0675 68.3 57
  145.0997 96.1 80
  147.078 173.8 145
  153.0706 64 53
  175.1492 58.1 48
  187.1107 63.2 52
//