ACCESSION: MSBNK-Antwerp_Univ-METOX_N108412_1273
RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 20eV; 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-321
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 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$FOCUSED_ION: BASE_PEAK 377.2316
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58814
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: splash10-0537-6920000000-ce14cc387464877c4d4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0128 C3H3O2+ 1 71.0128 1.06
73.027 C3H5O2+ 1 73.0284 -18.88
77.0381 C6H5+ 1 77.0386 -6.35
81.0702 C6H9+ 1 81.0699 4.56
83.0501 C5H7O+ 1 83.0491 11.46
83.0839 C6H11+ 1 83.0855 -19.59
86.058 CH10O4+ 1 86.0574 7.56
91.0543 C7H7+ 1 91.0542 0.56
93.071 C7H9+ 1 93.0699 12.4
95.0469 C6H7O+ 1 95.0491 -23.17
95.0847 C7H11+ 1 95.0855 -9.07
97.0655 C6H9O+ 1 97.0648 7.64
97.1009 C7H13+ 1 97.1012 -2.86
99.0463 C5H7O2+ 1 99.0441 22.71
105.0684 C8H9+ 1 105.0699 -14.34
107.0497 C7H7O+ 1 107.0491 5.37
107.0846 C8H11+ 1 107.0855 -8.97
109.0636 C7H9O+ 1 109.0648 -11.34
109.1006 C8H13+ 1 109.1012 -5.34
111.0439 C6H7O2+ 1 111.0441 -1.49
111.0794 C7H11O+ 1 111.0804 -9.28
117.0709 C9H9+ 1 117.0699 8.78
119.0481 C8H7O+ 1 119.0491 -8.68
121.0651 C8H9O+ 1 121.0648 2.51
121.1026 C9H13+ 1 121.1012 11.42
123.1171 C9H15+ 1 123.1168 2.21
125.0961 C8H13O+ 1 125.0961 -0.09
128.0629 C10H8+ 1 128.0621 6.42
128.1055 C4H16O4+ 1 128.1043 9.12
129.0693 C10H9+ 1 129.0699 -4.65
131.0862 C10H11+ 1 131.0855 5.02
133.0661 C9H9O+ 1 133.0648 9.71
133.0885 C6H13O3+ 1 133.0859 19.43
135.1144 C10H15+ 1 135.1168 -17.73
137.0589 C8H9O2+ 1 137.0597 -6.06
142.1225 C5H18O4+ 1 142.12 18.04
143.0832 C11H11+ 1 143.0855 -16.41
145.1013 C11H13+ 1 145.1012 0.71
147.082 C10H11O+ 1 147.0804 10.46
147.1166 C11H15+ 1 147.1168 -1.24
149.0971 C10H13O+ 1 149.0961 6.72
149.1311 C11H17+ 1 149.1325 -8.9
151.1126 C10H15O+ 1 151.1117 5.81
153.0674 C12H9+ 1 153.0699 -15.93
155.0862 C12H11+ 1 155.0855 4.02
157.1011 C12H13+ 1 157.1012 -0.41
159.1177 C12H15+ 1 159.1168 5.25
161.1318 C12H17+ 1 161.1325 -4.21
165.1263 C11H17O+ 1 165.1274 -6.58
166.0774 C13H10+ 1 166.0777 -1.79
167.0841 C13H11+ 1 167.0855 -8.37
171.1161 C13H15+ 1 171.1168 -4.53
171.1554 C7H23O4+ 1 171.1591 -21.42
173.1318 C13H17+ 1 173.1325 -3.76
175.1134 C12H15O+ 1 175.1117 9.7
175.149 C13H19+ 1 175.1481 4.74
181.1982 C13H25+ 1 181.1951 17.09
183.1164 C14H15+ 1 183.1168 -2.4
185.131 C14H17+ 1 185.1325 -8.05
189.1309 C13H17O+ 1 189.1274 18.42
190.1324 C13H18O+ 1 190.1352 -15.04
191.1036 C12H15O2+ 1 191.1067 -16.11
191.1394 C13H19O+ 1 191.143 -18.88
193.1554 C13H21O+ 1 193.1587 -17.11
199.1465 C15H19+ 1 199.1481 -8.01
203.1047 C13H15O2+ 1 203.1067 -9.78
203.181 C15H23+ 1 203.1794 7.66
207.1729 C14H23O+ 1 207.1743 -7.18
208.1208 C16H16+ 1 208.1247 -18.6
219.2149 C16H27+ 1 219.2107 19.03
221.185 C15H25O+ 1 221.19 -22.45
235.2044 C16H27O+ 1 235.2056 -5.24
255.212 C19H27+ 1 255.2107 4.91
259.2033 C18H27O+ 1 259.2056 -8.92
261.2203 C18H29O+ 1 261.2213 -3.61
265.2135 C17H29O2+ 1 265.2162 -10.32
271.1899 C15H27O4+ 1 271.1904 -1.66
273.2212 C19H29O+ 1 273.2213 -0.46
275.1961 C18H27O2+ 1 275.2006 -16.22
283.204 C20H27O+ 1 283.2056 -5.97
289.2149 C19H29O2+ 1 289.2162 -4.59
291.23 C19H31O2+ 1 291.2319 -6.24
301.2212 C20H29O2+ 1 301.2162 16.52
302.2202 C20H30O2+ 1 302.224 -12.63
319.2302 C20H31O3+ 1 319.2268 10.72
320.2283 C20H32O3+ 1 320.2346 -19.67
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
71.0128 500.1 401
73.027 28.1 22
77.0381 294.5 236
81.0702 1243.1 999
83.0501 261.3 209
83.0839 101.6 81
86.058 190.7 153
91.0543 451.4 362
93.071 1020.6 820
95.0469 132.5 106
95.0847 661.1 531
97.0655 263.5 211
97.1009 536 430
99.0463 194 155
105.0684 467.9 376
107.0497 183.9 147
107.0846 276.7 222
109.0636 145.9 117
109.1006 336.7 270
111.0439 130.5 104
111.0794 407.8 327
117.0709 78.2 62
119.0481 96.1 77
121.0651 64 51
121.1026 178 143
123.1171 81.1 65
125.0961 65.8 52
128.0629 118.1 94
128.1055 260.5 209
129.0693 150 120
131.0862 170.1 136
133.0661 270.9 217
133.0885 34.3 27
135.1144 153.3 123
137.0589 82.1 65
142.1225 116.1 93
143.0832 320 257
145.1013 281.4 226
147.082 114.8 92
147.1166 205.9 165
149.0971 72 57
149.1311 44.4 35
151.1126 31.9 25
153.0674 76.2 61
155.0862 70.2 56
157.1011 286.2 229
159.1177 435.3 349
161.1318 105.8 85
165.1263 78.8 63
166.0774 95.5 76
167.0841 50.8 40
171.1161 302.2 242
171.1554 18.4 14
173.1318 351.2 282
175.1134 50.6 40
175.149 202.9 163
181.1982 18 14
183.1164 40.6 32
185.131 93 74
189.1309 16 12
190.1324 54.3 43
191.1036 108.7 87
191.1394 207.2 166
193.1554 52.9 42
199.1465 66.3 53
203.1047 238.6 191
203.181 233.1 187
207.1729 281.8 226
208.1208 229.6 184
219.2149 42.1 33
221.185 78.3 62
235.2044 100.6 80
255.212 220.8 177
259.2033 98.6 79
261.2203 79.3 63
265.2135 181.4 145
271.1899 96.3 77
273.2212 370.9 298
275.1961 62.4 50
283.204 45.4 36
289.2149 33.4 26
291.23 105.4 84
301.2212 30.2 24
302.2202 223.4 179
319.2302 397.8 319
320.2283 73.3 58
//
