ACCESSION: MSBNK-Antwerp_Univ-METOX_N108327_9CB7
RECORD_TITLE: Prostaglandin A1; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1668
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min
AC$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$FOCUSED_ION: BASE_PEAK 317.2121
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 492623
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$SPLASH: splash10-014r-0159000000-f8a9aee3134974d33de1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0647 C6H9O- 1 97.0659 -12.55
  106.0409 C7H6O- 1 106.0424 -13.87
  107.0507 C7H7O- 1 107.0502 3.88
  107.0859 C8H11- 1 107.0866 -7.19
  109.0643 C7H9O- 1 109.0659 -14.62
  113.0958 C7H13O- 1 113.0972 -12.26
  121.0684 C8H9O- 1 121.0659 20.96
  123.0806 C8H11O- 1 123.0815 -7.79
  125.0578 C7H9O2- 1 125.0608 -24.36
  135.0786 C9H11O- 1 135.0815 -21.55
  137.096 C9H13O- 1 137.0972 -8.37
  149.0962 C10H13O- 1 149.0972 -6.3
  162.1049 C11H14O- 1 162.105 -0.94
  163.1103 C11H15O- 1 163.1128 -15.38
  165.1642 C12H21- 1 165.1649 -4.29
  169.158 C11H21O- 1 169.1598 -10.59
  171.1166 C13H15- 1 171.1179 -7.73
  174.1039 C12H14O- 1 174.105 -6.43
  174.1373 C13H18- 1 174.1414 -23.79
  177.1281 C12H17O- 1 177.1285 -2.03
  181.1231 C11H17O2- 1 181.1234 -1.63
  184.0912 C13H12O- 1 184.0894 10.05
  185.118 C10H17O3- 1 185.1183 -1.77
  188.1202 C13H16O- 1 188.1207 -2.49
  191.144 C13H19O- 1 191.1441 -0.54
  193.162 C13H21O- 1 193.1598 11.25
  195.1359 C12H19O2- 1 195.1391 -16.11
  197.1151 C11H17O3- 1 197.1183 -16.25
  199.1125 C14H15O- 1 199.1128 -1.6
  202.1354 C14H18O- 1 202.1363 -4.63
  203.146 C14H19O- 1 203.1441 9.19
  209.1183 C12H17O3- 1 209.1183 -0.15
  215.142 C15H19O- 1 215.1441 -9.8
  217.1198 C14H17O2- 1 217.1234 -16.41
  218.1273 C14H18O2- 1 218.1312 -18.16
  219.176 C15H23O- 1 219.1754 2.36
  220.1812 C15H24O- 1 220.1833 -9.41
  221.1175 C13H17O3- 1 221.1183 -3.82
  223.1332 C13H19O3- 1 223.134 -3.26
  235.1337 C14H19O3- 1 235.134 -0.95
  236.1766 C15H24O2- 1 236.1782 -6.76
  237.1504 C14H21O3- 1 237.1496 3.19
  245.1871 C17H25O- 1 245.1911 -16.26
  273.2221 C19H29O- 1 273.2224 -1.05
  274.2242 C19H30O- 1 274.2302 -22.09
  275.2017 C18H27O2- 1 275.2017 0.18
  299.201 C20H27O2- 1 299.2017 -2.2
  317.2122 C20H29O3- 1 317.2122 -0.05
  318.215 C20H30O3- 1 318.22 -15.73
  319.2233 C20H31O3- 1 319.2279 -14.35
  335.2218 C20H31O4- 1 335.2228 -2.93
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  97.0647 227 5
  106.0409 76.9 1
  107.0507 100.6 2
  107.0859 158.2 3
  109.0643 815.9 20
  113.0958 1486.6 37
  121.0684 85.7 2
  123.0806 486.8 12
  125.0578 224.4 5
  135.0786 46 1
  137.096 588.9 14
  149.0962 74.5 1
  162.1049 84.1 2
  163.1103 119.7 2
  165.1642 218.1 5
  169.158 41 1
  171.1166 54.9 1
  174.1039 115.1 2
  174.1373 53.3 1
  177.1281 435.7 10
  181.1231 112.3 2
  184.0912 51.6 1
  185.118 384.3 9
  188.1202 47.3 1
  191.144 1610.6 40
  193.162 151.2 3
  195.1359 119.5 2
  197.1151 185.6 4
  199.1125 176.5 4
  202.1354 110.5 2
  203.146 72.6 1
  209.1183 1961.2 48
  215.142 70 1
  217.1198 140.2 3
  218.1273 103.9 2
  219.176 710.8 17
  220.1812 185.7 4
  221.1175 2672.9 66
  223.1332 1157 28
  235.1337 15897.3 396
  236.1766 147.2 3
  237.1504 83 2
  245.1871 232.4 5
  273.2221 7830.6 195
  274.2242 923.8 23
  275.2017 163.4 4
  299.201 191.2 4
  317.2122 40088.7 999
  318.215 4092.3 101
  319.2233 54.4 1
  335.2218 9169.6 228
//