ACCESSION: MSBNK-Antwerp_Univ-METOX_N108413_E098
RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+
DATE: 2022.04.07
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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-339
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 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$FOCUSED_ION: BASE_PEAK 377.231
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 65566
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: splash10-0fsr-4895000000-1814d681b2644b8f4eca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0382 C6H5+ 1 77.0386 -5.51
79.0551 C6H7+ 1 79.0542 11.58
81.0694 C6H9+ 1 81.0699 -5.78
83.0871 C6H11+ 1 83.0855 18.54
91.0525 C7H7+ 1 91.0542 -18.77
93.0692 C7H9+ 1 93.0699 -7.7
107.083 C8H11+ 1 107.0855 -24.02
109.1018 C8H13+ 1 109.1012 5.34
114.0904 C3H14O4+ 1 114.0887 15.67
117.0682 C9H9+ 1 117.0699 -14.68
119.0848 C9H11+ 1 119.0855 -5.8
121.0997 C9H13+ 1 121.1012 -12.13
123.0796 C8H11O+ 1 123.0804 -6.79
131.0861 C10H11+ 1 131.0855 4.13
135.1184 C10H15+ 1 135.1168 11.74
137.0951 C9H13O+ 1 137.0961 -7.17
145.101 C11H13+ 1 145.1012 -1.17
147.1152 C11H15+ 1 147.1168 -11
149.0968 C10H13O+ 1 149.0961 4.72
149.1322 C11H17+ 1 149.1325 -2.04
151.1112 C10H15O+ 1 151.1117 -3.3
157.1025 C12H13+ 1 157.1012 8.6
159.1171 C12H15+ 1 159.1168 1.74
161.1303 C12H17+ 1 161.1325 -13.34
163.149 C12H19+ 1 163.1481 5.11
169.1019 C13H13+ 1 169.1012 4.55
171.1175 C13H15+ 1 171.1168 3.66
173.1313 C13H17+ 1 173.1325 -6.71
175.1144 C12H15O+ 1 175.1117 14.94
175.1456 C13H19+ 1 175.1481 -14.19
177.1608 C13H21+ 1 177.1638 -16.95
185.1317 C14H17+ 1 185.1325 -4.11
187.1457 C14H19+ 1 187.1481 -13.19
189.1273 C13H17O+ 1 189.1274 -0.42
189.1605 C14H21+ 1 189.1638 -17.32
191.1057 C12H15O2+ 1 191.1067 -4.9
191.1394 C13H19O+ 1 191.143 -19.2
191.1784 C14H23+ 1 191.1794 -5.51
193.1219 C12H17O2+ 1 193.1223 -1.93
195.101 C11H15O3+ 1 195.1016 -3.04
198.0932 C10H14O4+ 1 198.0887 23.15
199.1098 C14H15O+ 1 199.1117 -9.54
201.1283 C14H17O+ 1 201.1274 4.64
203.1053 C13H15O2+ 1 203.1067 -6.73
203.1448 C14H19O+ 1 203.143 8.73
204.146 C14H20O+ 1 204.1509 -24.03
205.1175 C13H17O2+ 1 205.1223 -23.33
209.1123 C12H17O3+ 1 209.1172 -23.51
211.143 C16H19+ 1 211.1481 -24.23
212.2397 C11H32O3+ 1 212.2346 23.95
213.164 C16H21+ 1 213.1638 1.23
215.1387 C15H19O+ 1 215.143 -20.15
217.1576 C15H21O+ 1 217.1587 -5.14
219.1998 C12H27O3+ 1 219.1955 19.74
231.1726 C16H23O+ 1 231.1743 -7.69
233.1528 C15H21O2+ 1 233.1536 -3.65
241.1543 C17H21O+ 1 241.1587 -18.01
243.2135 C18H27+ 1 243.2107 11.22
247.2041 C17H27O+ 1 247.2056 -6.33
249.1834 C16H25O2+ 1 249.1849 -5.92
249.2193 C17H29O+ 1 249.2213 -7.98
253.191 C19H25+ 1 253.1951 -16.25
255.2093 C19H27+ 1 255.2107 -5.44
257.1932 C18H25O+ 1 257.19 12.3
259.1689 C17H23O2+ 1 259.1693 -1.32
261.2196 C18H29O+ 1 261.2213 -6.35
265.1944 C20H25+ 1 265.1951 -2.64
265.2212 C17H29O2+ 1 265.2162 18.72
271.2065 C19H27O+ 1 271.2056 3.31
273.2181 C19H29O+ 1 273.2213 -11.74
275.1989 C18H27O2+ 1 275.2006 -6.05
277.2183 C18H29O2+ 1 277.2162 7.67
283.2065 C20H27O+ 1 283.2056 3.04
289.2158 C19H29O2+ 1 289.2162 -1.39
290.2173 C19H30O2+ 1 290.224 -23.18
291.2337 C19H31O2+ 1 291.2319 6.38
301.2152 C20H29O2+ 1 301.2162 -3.36
302.2203 C20H30O2+ 1 302.224 -12.45
319.2259 C20H31O3+ 1 319.2268 -2.73
320.2364 C20H32O3+ 1 320.2346 5.66
337.2374 C20H33O4+ 1 337.2373 0.13
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
77.0382 170.1 124
79.0551 392.6 287
81.0694 1124.8 823
83.0871 390.8 286
91.0525 410.4 300
93.0692 189.9 139
107.083 263.5 192
109.1018 198.4 145
114.0904 177.8 130
117.0682 301.6 220
119.0848 179.1 131
121.0997 211.4 154
123.0796 51.2 37
131.0861 535.3 391
135.1184 138.8 101
137.0951 91.6 67
145.101 255 186
147.1152 393.3 287
149.0968 97.4 71
149.1322 361.1 264
151.1112 121.3 88
157.1025 373.7 273
159.1171 119.7 87
161.1303 46 33
163.149 115.6 84
169.1019 59 43
171.1175 68.7 50
173.1313 107.8 78
175.1144 140 102
175.1456 88.7 64
177.1608 78.6 57
185.1317 75.3 55
187.1457 129.8 95
189.1273 117.3 85
189.1605 195.9 143
191.1057 119 87
191.1394 35.3 25
191.1784 65.3 47
193.1219 198.7 145
195.101 190.5 139
198.0932 95.1 69
199.1098 109.9 80
201.1283 130.3 95
203.1053 528.9 387
203.1448 174.3 127
204.146 45 32
205.1175 113.2 82
209.1123 64.2 47
211.143 134.2 98
212.2397 75.8 55
213.164 115 84
215.1387 75.8 55
217.1576 280.9 205
219.1998 54.2 39
231.1726 139.5 102
233.1528 147.8 108
241.1543 26.3 19
243.2135 43.1 31
247.2041 85.4 62
249.1834 55.7 40
249.2193 76.4 55
253.191 45 32
255.2093 395.4 289
257.1932 29.5 21
259.1689 98.4 72
261.2196 316.6 231
265.1944 57.3 41
265.2212 63 46
271.2065 174 127
273.2181 245.6 179
275.1989 309.1 226
277.2183 276.5 202
283.2065 402.8 294
289.2158 940.2 688
290.2173 40.5 29
291.2337 251.9 184
301.2152 1364.7 999
302.2203 79.2 57
319.2259 1277.2 934
320.2364 186.4 136
337.2374 555 406
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