ACCESSION: MSBNK-Antwerp_Univ-METOX_N108426_9CB7
RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
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 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1693
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.163 min
AC$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$FOCUSED_ION: BASE_PEAK 353.2338
MS$FOCUSED_ION: PRECURSOR_M/Z 353.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 765956
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$SPLASH: splash10-014i-0049000000-a5c43f0b7b0a3b8319d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.028 C5H4O- 1 80.0268 15.62
  97.0653 C6H9O- 1 97.0659 -6.04
  107.0867 C8H11- 1 107.0866 0.69
  109.0649 C7H9O- 1 109.0659 -8.66
  113.0976 C7H13O- 1 113.0972 3.39
  115.0762 C6H11O2- 1 115.0765 -2.46
  121.0669 C8H9O- 1 121.0659 8.24
  123.0445 C7H7O2- 1 123.0452 -5.65
  123.0802 C8H11O- 1 123.0815 -11.11
  137.0972 C9H13O- 1 137.0972 -0.05
  161.0954 C11H13O- 1 161.0972 -10.91
  162.1068 C11H14O- 1 162.105 11.28
  163.1105 C11H15O- 1 163.1128 -14.2
  177.1282 C12H17O- 1 177.1285 -1.49
  185.1182 C10H17O3- 1 185.1183 -0.72
  189.1279 C13H17O- 1 189.1285 -3.17
  190.1391 C13H18O- 1 190.1363 14.53
  191.1431 C13H19O- 1 191.1441 -5.18
  193.1253 C12H17O2- 1 193.1234 9.81
  193.1569 C13H21O- 1 193.1598 -14.86
  195.1409 C12H19O2- 1 195.1391 9.42
  197.116 C11H17O3- 1 197.1183 -11.65
  199.1091 C14H15O- 1 199.1128 -18.59
  206.1292 C13H18O2- 1 206.1312 -9.73
  207.1004 C12H15O3- 1 207.1027 -10.91
  209.1178 C12H17O3- 1 209.1183 -2.52
  217.1217 C14H17O2- 1 217.1234 -7.68
  219.1734 C15H23O- 1 219.1754 -9.11
  220.1785 C15H24O- 1 220.1833 -21.59
  221.1175 C13H17O3- 1 221.1183 -3.59
  222.1234 C13H18O3- 1 222.1261 -12.52
  223.1335 C13H19O3- 1 223.134 -1.9
  231.1009 C14H15O3- 1 231.1027 -7.5
  231.2098 C17H27- 1 231.2118 -8.64
  235.134 C14H19O3- 1 235.134 -0.03
  236.1374 C14H20O3- 1 236.1418 -18.58
  245.1913 C17H25O- 1 245.1911 0.98
  255.2132 C19H27- 2 255.2118 5.34
  271.2059 C19H27O- 1 271.2067 -3.09
  273.2219 C19H29O- 1 273.2224 -1.83
  274.2266 C19H30O- 1 274.2302 -13.2
  275.2012 C18H27O2- 1 275.2017 -1.58
  289.2194 C19H29O2- 1 289.2173 7.18
  299.1969 C20H27O2- 1 299.2017 -16.02
  315.2128 C17H31O5- 1 315.2177 -15.42
  317.2128 C20H29O3- 1 317.2122 1.81
  318.2154 C20H30O3- 1 318.22 -14.6
  335.2245 C20H31O4- 1 335.2228 5.08
  336.2257 C20H32O4- 1 336.2306 -14.66
  353.2328 C20H33O5- 1 353.2333 -1.57
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  80.028 190.4 2
  97.0653 317.2 4
  107.0867 83 1
  109.0649 660.1 9
  113.0976 1241 17
  115.0762 70.8 1
  121.0669 157 2
  123.0445 219.6 3
  123.0802 346.5 4
  137.0972 920.9 13
  161.0954 85.8 1
  162.1068 294.7 4
  163.1105 370.2 5
  177.1282 971.6 13
  185.1182 493.1 6
  189.1279 233.3 3
  190.1391 117.4 1
  191.1431 2395.1 33
  193.1253 190.6 2
  193.1569 172.2 2
  195.1409 104 1
  197.116 133 1
  199.1091 110.1 1
  206.1292 94.9 1
  207.1004 303.5 4
  209.1178 2246 31
  217.1217 321.9 4
  219.1734 1013.4 14
  220.1785 137.3 1
  221.1175 2609.1 36
  222.1234 286.9 4
  223.1335 1570.6 22
  231.1009 179.2 2
  231.2098 101.6 1
  235.134 21600.9 305
  236.1374 2564.9 36
  245.1913 270.3 3
  255.2132 600.2 8
  271.2059 143.2 2
  273.2219 12646.7 178
  274.2266 1212.7 17
  275.2012 156.4 2
  289.2194 104.3 1
  299.1969 345.1 4
  315.2128 184.8 2
  317.2128 70597.9 999
  318.2154 8335.7 117
  335.2245 10005.6 141
  336.2257 436 6
  353.2328 688 9
//