ACCESSION: MSBNK-Antwerp_Univ-METOX_N108312_1273
RECORD_TITLE: Prostaglandin A1; 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 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 0.184 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$FOCUSED_ION: BASE_PEAK 301.2171
MS$FOCUSED_ION: PRECURSOR_M/Z 319.2268
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 97335
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: splash10-06rx-2920000000-99f4bc1df23c53f9fc77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0499 C4H7O+ 1 71.0491 10.65
71.0851 C5H11+ 1 71.0855 -6.61
77.037 C6H5+ 1 77.0386 -21.03
79.0555 C6H7+ 1 79.0542 16.18
81.0701 C6H9+ 1 81.0699 3.11
83.0499 C5H7O+ 1 83.0491 9.09
83.0863 C6H11+ 1 83.0855 8.93
91.0537 C7H7+ 1 91.0542 -5.63
93.0704 C7H9+ 1 93.0699 5.44
94.041 C6H6O+ 1 94.0413 -3.62
95.085 C7H11+ 1 95.0855 -5.64
97.1008 C7H13+ 1 97.1012 -4.32
103.0543 C8H7+ 1 103.0542 0.62
105.0701 C8H9+ 1 105.0699 1.86
107.0492 C7H7O+ 1 107.0491 0.26
107.0836 C8H11+ 1 107.0855 -17.87
109.0641 C7H9O+ 1 109.0648 -5.93
109.1007 C8H13+ 1 109.1012 -4.08
115.0538 C9H7+ 1 115.0542 -3.43
117.0702 C9H9+ 1 117.0699 2.95
119.0487 C8H7O+ 1 119.0491 -4.08
119.0856 C9H11+ 1 119.0855 0.99
121.0658 C8H9O+ 1 121.0648 8.12
123.0776 C8H11O+ 1 123.0804 -23.31
129.07 C10H9+ 1 129.0699 0.75
129.0918 C7H13O2+ 1 129.091 6.08
131.0843 C10H11+ 1 131.0855 -9.69
133.065 C9H9O+ 1 133.0648 1.62
133.101 C10H13+ 1 133.1012 -1.64
134.1278 C7H18O2+ 1 134.1301 -17.2
135.0794 C9H11O+ 1 135.0804 -7.69
141.0702 C11H9+ 1 141.0699 2.24
143.0852 C11H11+ 1 143.0855 -1.98
144.0918 C11H12+ 1 144.0934 -10.86
145.0657 C10H9O+ 1 145.0648 6.13
145.1008 C11H13+ 1 145.1012 -2.46
147.0788 C10H11O+ 1 147.0804 -10.86
147.1174 C11H15+ 1 147.1168 4.11
149.063 C9H9O2+ 1 149.0597 21.81
149.097 C10H13O+ 1 149.0961 6.37
149.1299 C11H17+ 1 149.1325 -17.57
155.0864 C12H11+ 1 155.0855 5.79
157.0623 C11H9O+ 1 157.0648 -15.68
157.0992 C12H13+ 1 157.1012 -12.51
158.11 C12H14+ 1 158.109 6.09
159.081 C11H11O+ 1 159.0804 3.24
159.1169 C12H15+ 1 159.1168 0.75
161.0952 C11H13O+ 1 161.0961 -5.49
161.1316 C12H17+ 1 161.1325 -5.23
163.1128 C11H15O+ 1 163.1117 6.51
163.1444 C12H19+ 1 163.1481 -22.65
167.1052 C10H15O2+ 1 167.1067 -8.71
169.1007 C13H13+ 1 169.1012 -2.7
171.1158 C13H15+ 1 171.1168 -5.98
173.0951 C12H13O+ 1 173.0961 -5.76
173.1309 C13H17+ 1 173.1325 -8.83
175.1124 C12H15O+ 1 175.1117 3.78
175.1449 C13H19+ 1 175.1481 -18.41
177.128 C12H17O+ 1 177.1274 3.71
181.1048 C14H13+ 1 181.1012 20.05
183.117 C14H15+ 1 183.1168 0.89
185.1332 C14H17+ 1 185.1325 3.73
187.11 C13H15O+ 1 187.1117 -9.16
187.148 C14H19+ 1 187.1481 -0.87
188.1525 C14H20+ 1 188.156 -18.39
189.1265 C13H17O+ 1 189.1274 -4.75
189.1617 C14H21+ 1 189.1638 -11.06
191.1419 C13H19O+ 1 191.143 -6.05
195.1175 C15H15+ 1 195.1168 3.65
199.1106 C14H15O+ 1 199.1117 -5.62
200.1153 C14H16O+ 1 200.1196 -21.12
203.1112 C13H15O2+ 1 203.1067 22.61
203.143 C14H19O+ 1 203.143 -0.44
209.1343 C16H17+ 1 209.1325 8.74
210.1399 C16H18+ 1 210.1403 -1.89
211.148 C16H19+ 1 211.1481 -0.74
213.1628 C16H21+ 1 213.1638 -4.47
217.126 C14H17O2+ 1 217.1223 16.97
217.1544 C15H21O+ 1 217.1587 -19.86
217.1919 C16H25+ 1 217.1951 -14.44
227.1768 C17H23+ 1 227.1794 -11.54
231.1743 C16H23O+ 1 231.1743 -0.08
231.2086 C17H27+ 1 231.2107 -9.08
241.1913 C18H25+ 1 241.1951 -15.52
245.2224 C18H29+ 1 245.2264 -16.28
247.2038 C17H27O+ 1 247.2056 -7.55
249.1469 C15H21O3+ 1 249.1485 -6.37
255.2119 C19H27+ 1 255.2107 4.46
257.1916 C18H25O+ 1 257.19 6.36
259.2065 C18H27O+ 1 259.2056 3.43
265.1945 C20H25+ 1 265.1951 -2.09
273.2199 C19H29O+ 1 273.2213 -5.19
274.2243 C19H30O+ 1 274.2291 -17.58
283.2015 C20H27O+ 1 283.2056 -14.64
284.2115 C20H28O+ 1 284.2135 -7.07
301.2152 C20H29O2+ 1 301.2162 -3.32
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
71.0499 160.7 113
71.0851 44 31
77.037 45.1 31
79.0555 179.5 126
81.0701 542.6 382
83.0499 417.2 294
83.0863 314.2 221
91.0537 1303.9 918
93.0704 631.3 444
94.041 90.7 63
95.085 1087.8 766
97.1008 175.5 123
103.0543 317.1 223
105.0701 1210.1 852
107.0492 780.1 549
107.0836 496.4 349
109.0641 236.9 166
109.1007 87.2 61
115.0538 117.7 82
117.0702 613.5 432
119.0487 225.6 158
119.0856 719.1 506
121.0658 465.8 328
123.0776 95.6 67
129.07 434.2 305
129.0918 59 41
131.0843 1035.6 729
133.065 1417.7 999
133.101 533.8 376
134.1278 20 14
135.0794 232 163
141.0702 197.3 139
143.0852 715.1 503
144.0918 137.1 96
145.0657 75.9 53
145.1008 357.1 251
147.0788 275.1 193
147.1174 385.8 271
149.063 68.2 48
149.097 142 100
149.1299 142.7 100
155.0864 559.8 394
157.0623 68.3 48
157.0992 229.1 161
158.11 242.9 171
159.081 235.3 165
159.1169 251.3 177
161.0952 133 93
161.1316 1403.9 989
163.1128 186 131
163.1444 80.8 56
167.1052 103.2 72
169.1007 239.7 168
171.1158 205 144
173.0951 378.1 266
173.1309 257.3 181
175.1124 41 28
175.1449 21.5 15
177.128 157.8 111
181.1048 39.3 27
183.117 177.7 125
185.1332 341.5 240
187.11 251 176
187.148 187 131
188.1525 98 69
189.1265 379.3 267
189.1617 102.7 72
191.1419 430 302
195.1175 196.5 138
199.1106 91.3 64
200.1153 76.5 53
203.1112 53.3 37
203.143 504.7 355
209.1343 268.4 189
210.1399 73 51
211.148 67.3 47
213.1628 339.8 239
217.126 196.5 138
217.1544 91.3 64
217.1919 65 45
227.1768 177.6 125
231.1743 50.2 35
231.2086 95.5 67
241.1913 56.8 40
245.2224 387 272
247.2038 66.1 46
249.1469 76.4 53
255.2119 123 86
257.1916 80.8 56
259.2065 95.8 67
265.1945 49.4 34
273.2199 578.8 407
274.2243 147.9 104
283.2015 278 195
284.2115 224.7 158
301.2152 505.3 356
//
