ACCESSION: MSBNK-Antwerp_Univ-METOX_N108706_EF88
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+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 1087
CH$NAME: Progesterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.2246
CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS
57-83-0
CH$LINK: CHEBI
17026
CH$LINK: KEGG
D00066
CH$LINK: LIPIDMAPS
LMST02030159
CH$LINK: PUBCHEM
CID:5994
CH$LINK: INCHIKEY
RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER
5773
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1297
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min
AC$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 315.2325
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 389780
MS$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$SPLASH: splash10-052b-7910000000-6c69da56d8e562b5c00f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0485 C4H7O+ 1 71.0491 -9.25
79.0541 C6H7+ 1 79.0542 -1.31
81.0711 C6H9+ 1 81.0699 15.66
83.0493 C5H7O+ 1 83.0491 1.41
85.0654 C5H9O+ 1 85.0648 7.16
91.0539 C7H7+ 1 91.0542 -3.37
93.069 C7H9+ 1 93.0699 -9.88
95.0853 C7H11+ 1 95.0855 -2.04
97.0648 C6H9O+ 1 97.0648 -0.25
104.0606 C8H8+ 1 104.0621 -13.83
105.0695 C8H9+ 1 105.0699 -3.5
107.0487 C7H7O+ 1 107.0491 -3.95
107.0848 C8H11+ 1 107.0855 -6.69
109.0649 C7H9O+ 1 109.0648 1.23
111.0806 C7H11O+ 1 111.0804 1.81
113.0584 C6H9O2+ 1 113.0597 -11.93
113.0972 C7H13O+ 1 113.0961 10.13
117.0677 C9H9+ 1 117.0699 -18.63
119.0853 C9H11+ 1 119.0855 -1.79
121.0653 C8H9O+ 1 121.0648 4.51
121.101 C9H13+ 1 121.1012 -1.56
123.0806 C8H11O+ 1 123.0804 1
123.1166 C9H15+ 1 123.1168 -2.04
129.0701 C10H9+ 1 129.0699 2.1
131.0867 C10H11+ 1 131.0855 8.7
133.0253 C8H5O2+ 1 133.0284 -23.1
133.1025 C10H13+ 1 133.1012 9.9
135.0796 C9H11O+ 1 135.0804 -6.47
135.1169 C10H15+ 1 135.1168 0.78
137.0952 C9H13O+ 1 137.0961 -6.48
137.1338 C10H17+ 1 137.1325 9.29
143.0863 C11H11+ 1 143.0855 5.25
145.1016 C11H13+ 1 145.1012 2.86
147.1175 C11H15+ 1 147.1168 4.72
149.0974 C10H13O+ 1 149.0961 9.08
149.1301 C11H17+ 1 149.1325 -16.07
151.1121 C10H15O+ 1 151.1117 2.19
155.0859 C12H11+ 1 155.0855 2.67
157.1001 C12H13+ 1 157.1012 -6.81
159.1154 C12H15+ 1 159.1168 -8.76
161.131 C12H17+ 1 161.1325 -9.47
163.1126 C11H15O+ 1 163.1117 5.17
167.0855 C13H11+ 1 167.0855 -0.4
169.1 C13H13+ 1 169.1012 -6.96
171.1167 C13H15+ 1 171.1168 -0.85
172.1221 C13H16+ 1 172.1247 -15.11
173.0941 C12H13O+ 1 173.0961 -11.49
173.1319 C13H17+ 1 173.1325 -3.3
175.1102 C12H15O+ 1 175.1117 -8.64
175.1481 C13H19+ 1 175.1481 -0.03
177.1287 C12H17O+ 1 177.1274 7.13
179.1437 C12H19O+ 1 179.143 3.85
183.1175 C14H15+ 1 183.1168 3.87
184.1208 C14H16+ 1 184.1247 -21.13
185.097 C13H13O+ 1 185.0961 4.82
185.1328 C14H17+ 1 185.1325 1.74
186.1388 C14H18+ 1 186.1403 -8.22
187.1137 C13H15O+ 1 187.1117 10.58
187.1489 C14H19+ 1 187.1481 4.04
189.1268 C13H17O+ 1 189.1274 -3.37
191.1408 C13H19O+ 1 191.143 -11.74
197.131 C15H17+ 1 197.1325 -7.38
198.1397 C15H18+ 1 198.1403 -2.98
199.1493 C15H19+ 1 199.1481 5.96
201.1271 C14H17O+ 1 201.1274 -1.33
201.1638 C15H21+ 1 201.1638 0.32
203.1463 C14H19O+ 1 203.143 16.1
209.1339 C16H17+ 1 209.1325 6.6
211.1459 C16H19+ 1 211.1481 -10.58
213.1284 C15H17O+ 1 213.1274 4.7
213.1616 C16H21+ 1 213.1638 -10.41
215.1436 C15H19O+ 1 215.143 2.75
215.1795 C16H23+ 1 215.1794 0.5
219.1742 C15H23O+ 1 219.1743 -0.8
223.1488 C17H19+ 1 223.1481 3.11
226.1673 C17H22+ 1 226.1716 -18.94
227.1451 C16H19O+ 1 227.143 9.14
227.1775 C17H23+ 1 227.1794 -8.35
229.1581 C16H21O+ 1 229.1587 -2.52
231.1748 C16H23O+ 1 231.1743 1.98
232.1823 C16H24O+ 1 232.1822 0.41
237.1626 C18H21+ 1 237.1638 -4.75
239.1789 C18H23+ 1 239.1794 -2.15
240.1819 C18H24+ 1 240.1873 -22.22
241.1614 C17H21O+ 1 241.1587 11.43
245.1899 C17H25O+ 1 245.19 -0.53
253.1941 C19H25+ 1 253.1951 -3.97
255.1749 C18H23O+ 1 255.1743 2.2
255.2106 C19H27+ 1 255.2107 -0.66
257.1945 C18H25O+ 1 257.19 17.49
267.2061 C20H27+ 1 267.2107 -17.48
269.1884 C19H25O+ 1 269.19 -6.04
269.2233 C20H29+ 1 269.2264 -11.59
273.2211 C19H29O+ 1 273.2213 -0.72
274.2257 C19H30O+ 1 274.2291 -12.48
279.2085 C21H27+ 1 279.2107 -7.9
287.1937 C19H27O2+ 1 287.2006 -23.98
297.2215 C21H29O+ 1 297.2213 0.65
315.2306 C21H31O2+ 1 315.2319 -3.98
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
71.0485 52.5 1
79.0541 1562.9 48
81.0711 2276.6 70
83.0493 2845.7 88
85.0654 1031.4 32
91.0539 637.3 19
93.069 940.5 29
95.0853 1271.2 39
97.0648 32059.6 999
104.0606 63.1 1
105.0695 1239.9 38
107.0487 267.5 8
107.0848 1477.1 46
109.0649 27667.2 862
111.0806 325.3 10
113.0584 166.1 5
113.0972 54.6 1
117.0677 108.4 3
119.0853 621.4 19
121.0653 426.8 13
121.101 1552.3 48
123.0806 2222.9 69
123.1166 251.7 7
129.0701 74.7 2
131.0867 718.7 22
133.0253 154.8 4
133.1025 1348.8 42
135.0796 178.5 5
135.1169 204.7 6
137.0952 662.1 20
137.1338 140.5 4
143.0863 575.4 17
145.1016 1439.7 44
147.1175 1032.7 32
149.0974 157.4 4
149.1301 205.4 6
151.1121 105.8 3
155.0859 76.4 2
157.1001 973.2 30
159.1154 1020.1 31
161.131 590.6 18
163.1126 596.5 18
167.0855 85.2 2
169.1 225.7 7
171.1167 748.2 23
172.1221 336.2 10
173.0941 34.3 1
173.1319 379.4 11
175.1102 66.3 2
175.1481 504.7 15
177.1287 1009.4 31
179.1437 281.1 8
183.1175 347 10
184.1208 84.5 2
185.097 59.5 1
185.1328 952.5 29
186.1388 85 2
187.1137 182.9 5
187.1489 388.7 12
189.1268 446 13
191.1408 69.8 2
197.131 425.1 13
198.1397 82.4 2
199.1493 342.2 10
201.1271 269.2 8
201.1638 221.9 6
203.1463 172 5
209.1339 242.6 7
211.1459 334.3 10
213.1284 152.1 4
213.1616 435.5 13
215.1436 338.4 10
215.1795 223.5 6
219.1742 134 4
223.1488 171 5
226.1673 112.5 3
227.1451 97.3 3
227.1775 217.4 6
229.1581 201.8 6
231.1748 65.5 2
232.1823 56.3 1
237.1626 242.9 7
239.1789 595.1 18
240.1819 84 2
241.1614 453 14
245.1899 203.3 6
253.1941 179.9 5
255.1749 66 2
255.2106 303.1 9
257.1945 67 2
267.2061 49.5 1
269.1884 64 1
269.2233 230.2 7
273.2211 255.1 7
274.2257 74.4 2
279.2085 559.7 17
287.1937 71.2 2
297.2215 748 23
315.2306 2189 68
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