ACCESSION: MSBNK-Antwerp_Univ-METOX_N108312_E098
RECORD_TITLE: Prostaglandin A1; 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 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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1262
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 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 117458
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: splash10-0udi-1956000000-1a93a4f8b11d81df26c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0527 C6H7+ 1 79.0542 -18.77
81.0689 C6H9+ 1 81.0699 -12.56
83.085 C6H11+ 1 83.0855 -5.77
91.053 C7H7+ 1 91.0542 -13.47
93.0703 C7H9+ 1 93.0699 4.55
95.0859 C7H11+ 1 95.0855 3.82
97.0649 C6H9O+ 1 97.0648 0.71
97.1012 C7H13+ 1 97.1012 0.1
99.0787 C6H11O+ 1 99.0804 -18.06
105.0696 C8H9+ 1 105.0699 -2.81
107.0486 C7H7O+ 1 107.0491 -5.16
107.0832 C8H11+ 1 107.0855 -22.05
109.0997 C8H13+ 1 109.1012 -13.49
116.0617 C9H8+ 1 116.0621 -2.63
117.0693 C9H9+ 1 117.0699 -4.94
119.0856 C9H11+ 1 119.0855 0.93
121.0647 C8H9O+ 1 121.0648 -1.11
123.0428 C7H7O2+ 1 123.0441 -10.06
123.0776 C8H11O+ 1 123.0804 -23.47
125.0949 C8H13O+ 1 125.0961 -9.29
129.069 C10H9+ 1 129.0699 -6.58
130.0765 C10H10+ 1 130.0777 -9.37
131.0879 C10H11+ 1 131.0855 18.35
133.0639 C9H9O+ 1 133.0648 -7.03
133.0996 C10H13+ 1 133.1012 -11.6
135.1166 C10H15+ 1 135.1168 -1.61
143.0851 C11H11+ 1 143.0855 -3.28
145.0621 C10H9O+ 1 145.0648 -18.42
145.1007 C11H13+ 1 145.1012 -3.49
147.0807 C10H11O+ 1 147.0804 1.67
147.1161 C11H15+ 1 147.1168 -5.23
149.0979 C10H13O+ 1 149.0961 11.8
151.0771 C9H11O2+ 1 151.0754 11.29
157.1006 C12H13+ 1 157.1012 -3.84
159.0776 C11H11O+ 1 159.0804 -17.87
159.1155 C12H15+ 1 159.1168 -8.33
161.0194 C9H5O3+ 1 161.0233 -24.53
161.1333 C12H17+ 1 161.1325 4.9
167.0816 C13H11+ 1 167.0855 -23.5
168.0896 C13H12+ 1 168.0934 -22.56
169.1019 C13H13+ 1 169.1012 4.41
171.0787 C12H11O+ 1 171.0804 -9.98
171.1145 C13H15+ 1 171.1168 -13.88
173.1318 C13H17+ 1 173.1325 -4.06
175.1123 C12H15O+ 1 175.1117 3.06
177.1291 C12H17O+ 1 177.1274 9.86
178.132 C12H18O+ 1 178.1352 -18.22
181.1009 C14H13+ 1 181.1012 -1.49
185.0988 C13H13O+ 1 185.0961 14.52
185.1346 C14H17+ 1 185.1325 11.34
186.1384 C14H18+ 1 186.1403 -10.43
187.0717 C12H11O2+ 1 187.0754 -19.61
187.1479 C14H19+ 1 187.1481 -1.38
189.128 C13H17O+ 1 189.1274 3.07
191.1417 C13H19O+ 1 191.143 -6.86
193.1246 C12H17O2+ 1 193.1223 11.76
195.1149 C15H15+ 1 195.1168 -9.69
199.1482 C15H19+ 1 199.1481 0.5
201.1295 C14H17O+ 1 201.1274 10.52
201.1593 C15H21+ 1 201.1638 -22.32
203.1422 C14H19O+ 1 203.143 -4.03
203.1809 C15H23+ 1 203.1794 7.03
205.1192 C13H17O2+ 1 205.1223 -15.24
209.1305 C16H17+ 1 209.1325 -9.56
213.1312 C15H17O+ 1 213.1274 18.02
213.1595 C16H21+ 1 213.1638 -20.08
215.1809 C16H23+ 1 215.1794 7.03
216.1473 C15H20O+ 1 216.1509 -16.33
217.1581 C15H21O+ 1 217.1587 -2.94
224.1521 C17H20+ 1 224.156 -17.36
227.1401 C16H19O+ 1 227.143 -12.93
228.1518 C16H20O+ 1 228.1509 4.02
229.16 C16H21O+ 1 229.1587 5.57
231.1758 C16H23O+ 1 231.1743 6.37
232.143 C15H20O2+ 1 232.1458 -11.83
233.1506 C15H21O2+ 1 233.1536 -12.75
236.154 C18H20+ 1 236.156 -8.26
239.1812 C18H23+ 1 239.1794 7.5
241.1583 C17H21O+ 1 241.1587 -1.45
241.1971 C18H25+ 1 241.1951 8.53
245.153 C16H21O2+ 1 245.1536 -2.31
245.225 C18H29+ 1 245.2264 -5.79
255.2104 C19H27+ 1 255.2107 -1.22
259.1688 C17H23O2+ 1 259.1693 -1.62
259.2041 C18H27O+ 1 259.2056 -6.08
265.1916 C20H25+ 1 265.1951 -13.29
273.2209 C19H29O+ 1 273.2213 -1.51
283.2038 C20H27O+ 1 283.2056 -6.6
301.217 C20H29O2+ 1 301.2162 2.76
302.2202 C20H30O2+ 1 302.224 -12.72
319.2273 C20H31O3+ 1 319.2268 1.54
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
79.0527 84 10
81.0689 729.1 93
83.085 69.6 8
91.053 295.6 37
93.0703 346.6 44
95.0859 779.5 99
97.0649 126 16
97.1012 96.6 12
99.0787 115.2 14
105.0696 679.2 86
107.0486 68.9 8
107.0832 140.3 17
109.0997 126.6 16
116.0617 103.1 13
117.0693 143.3 18
119.0856 475.2 60
121.0647 172.1 22
123.0428 133.1 17
123.0776 74.4 9
125.0949 52.4 6
129.069 361.5 46
130.0765 102.2 13
131.0879 188.4 24
133.0639 448 57
133.0996 100 12
135.1166 587.6 75
143.0851 340.2 43
145.0621 76.6 9
145.1007 553.6 70
147.0807 645.2 82
147.1161 652.9 83
149.0979 55.9 7
151.0771 86 11
157.1006 554.1 70
159.0776 47.4 6
159.1155 441.2 56
161.0194 231.3 29
161.1333 497.7 63
167.0816 36.1 4
168.0896 80.3 10
169.1019 79.5 10
171.0787 91 11
171.1145 524.9 67
173.1318 599.8 76
175.1123 375 47
177.1291 548 70
178.132 197.7 25
181.1009 87 11
185.0988 186.1 23
185.1346 341.5 43
186.1384 154.7 19
187.0717 41.4 5
187.1479 179.1 22
189.128 258.8 33
191.1417 1231.8 157
193.1246 56.2 7
195.1149 48 6
199.1482 244 31
201.1295 137.7 17
201.1593 57.5 7
203.1422 1111.7 142
203.1809 69.1 8
205.1192 105.4 13
209.1305 253.5 32
213.1312 133.5 17
213.1595 168.1 21
215.1809 91 11
216.1473 113.6 14
217.1581 292.4 37
224.1521 94.2 12
227.1401 109.8 14
228.1518 22.1 2
229.16 41.6 5
231.1758 93.9 12
232.143 134 17
233.1506 59.8 7
236.154 53.2 6
239.1812 42.1 5
241.1583 95.1 12
241.1971 124.7 15
245.153 199 25
245.225 97.3 12
255.2104 702.8 89
259.1688 34.5 4
259.2041 45.1 5
265.1916 193 24
273.2209 1667.7 213
283.2038 1202.4 153
301.217 7811.1 999
302.2202 1233.7 157
319.2273 973.1 124
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