ACCESSION: MSBNK-Athens_Univ-AU107703
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1077
CH$NAME: Progesterone
CH$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; Environmental Standard
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.2245802
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$LINK: KEGG
C00410
CH$LINK: LIPIDMAPS
LMST02030159
CH$LINK: PUBCHEM
CID:5994
CH$LINK: INCHIKEY
RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER
5773
CH$LINK: COMPTOX
DTXSID3022370
AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.074 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 315.2348
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0aba-0950000000-b26d04d179294aa67cc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0652 C7H9O+ 1 109.0648 3.39
110.0709 C7H10O+ 1 110.0726 -15.9
117.071 C9H9+ 1 117.0699 9.79
119.0864 C9H11+ 1 119.0855 7.52
120.0906 C9H12+ 1 120.0934 -22.88
121.0655 C8H9O+ 1 121.0648 5.66
121.1017 C9H13+ 1 121.1012 4.01
122.1074 C9H14+ 1 122.109 -13.05
123.0811 C8H11O+ 1 123.0804 5.58
123.1177 C9H15+ 1 123.1168 6.69
124.0844 C7[13]CH11O+ 1 124.0843 0.52
128.0617 C10H8+ 1 128.0621 -2.54
129.0707 C10H9+ 1 129.0699 6.37
131.0862 C10H11+ 1 131.0855 5.11
133.1018 C10H13+ 1 133.1012 4.7
134.1061 C10H14+ 1 134.109 -21.64
135.0803 C9H11O+ 1 135.0804 -1.3
135.1173 C10H15+ 1 135.1168 3.42
136.1215 C10H16+ 1 136.1247 -23.16
137.0962 C9H13O+ 1 137.0961 0.87
137.1332 C10H17+ 1 137.1325 4.98
138.1012 C9H14O+ 1 138.1039 -19.94
143.0867 C11H11+ 1 143.0855 8.27
144.0921 C11H12+ 1 144.0934 -8.52
145.1014 C11H13+ 1 145.1012 1.81
146.1063 C10[13]CH13+ 1 146.1051 8.57
147.0807 C10H11O+ 1 147.0804 2.1
147.1177 C11H15+ 1 147.1168 6
148.1203 C10[13]CH15+ 1 148.1207 -2.88
149.0971 C10H13O+ 1 149.0961 6.66
149.1331 C11H17+ 1 149.1325 4.5
150.1384 C11H18+ 1 150.1403 -12.65
151.1125 C10H15O+ 1 151.1117 5.14
155.0851 C12H11+ 1 155.0855 -2.89
156.0922 C12H12+ 1 156.0934 -7.13
157.1019 C12H13+ 1 157.1012 4.31
158.1073 C12H14+ 1 158.109 -10.98
159.1179 C12H15+ 1 159.1168 6.82
160.121 C11[13]CH15+ 1 160.1207 1.82
161.0968 C11H13O+ 1 161.0961 4.13
161.1331 C12H17+ 1 161.1325 3.79
162.137 C11[13]CH17+ 1 162.1364 3.54
163.1126 C11H15O+ 1 163.1117 5.43
163.1484 C12H19+ 1 163.1481 1.38
164.1173 C10[13]CH15O+ 1 164.1156 9.86
165.1274 C11H17O+ 1 165.1274 -0.02
167.0851 C13H11+ 1 167.0855 -2.71
169.1022 C13H13+ 1 169.1012 6.05
171.1178 C13H15+ 1 171.1168 5.87
172.1212 C12[13]CH15+ 1 172.1207 2.65
173.0976 C12H13O+ 1 173.0961 8.51
173.1338 C13H17+ 1 173.1325 7.79
174.1371 C12[13]CH17+ 1 174.1364 4.11
175.1128 C12H15O+ 1 175.1117 5.8
175.1498 C13H19+ 1 175.1481 9.83
177.1284 C12H17O+ 1 177.1274 5.96
177.1652 C13H21+ 1 177.1638 7.95
178.132 C11[13]CH17O+ 1 178.1313 4.01
179.1449 C12H19O+ 1 179.143 10.65
181.1032 C14H13+ 1 181.1012 10.98
183.118 C14H15+ 1 183.1168 6.55
184.1233 C14H16+ 1 184.1247 -7.55
185.1337 C14H17+ 1 185.1325 6.69
186.1388 C14H18+ 1 186.1403 -7.98
187.1137 C13H15O+ 1 187.1117 10.72
187.1498 C14H19+ 1 187.1481 9.07
188.1531 C14H20+ 1 188.156 -15.12
189.1281 C13H17O+ 1 189.1274 3.52
189.1652 C14H21+ 1 189.1638 7.56
190.1345 C13H18O+ 1 190.1352 -3.89
190.1675 C14H22+ 1 190.1716 -21.71
191.144 C13H19O+ 1 191.143 5.07
195.1166 C15H15+ 1 195.1168 -0.99
197.1331 C15H17+ 1 197.1325 3.12
198.1405 C15H18+ 1 198.1403 1.01
199.1493 C15H19+ 1 199.1481 5.77
200.1544 C15H20+ 1 200.156 -7.96
201.1297 C14H17O+ 1 201.1274 11.66
201.1642 C15H21+ 1 201.1638 1.94
202.1701 C15H22+ 1 202.1716 -7.19
203.1435 C14H19O+ 1 203.143 2.3
203.1815 C15H23+ 1 203.1794 10.45
205.1594 C14H21O+ 1 205.1587 3.65
207.1752 C14H23O+ 1 207.1743 4.25
209.1334 C16H17+ 1 209.1325 4.43
210.1417 C16H18+ 1 210.1403 6.84
211.1512 C16H19+ 1 211.1481 14.58
212.1579 C16H20+ 1 212.156 9.36
213.1305 C15H17O+ 1 213.1274 14.44
213.1653 C16H21+ 1 213.1638 7.26
214.1695 C15[13]CH21+ 1 214.1677 8.59
215.0533 C16H7O+ 1 215.0491 19.31
215.1461 C15H19O+ 1 215.143 14.45
215.1807 C16H23+ 1 215.1794 6.06
216.1838 C15[13]CH23+ 1 216.1833 2.13
217.1624 C15H21O+ 1 217.1587 16.93
219.1757 C15H23O+ 1 219.1743 6.02
222.1071 C16H14O+ 1 222.1039 14.24
223.1126 C16H15O+ 1 223.1117 3.68
223.1497 C17H19+ 1 223.1481 6.99
224.1539 C17H20+ 1 224.156 -9.16
225.1666 C17H21+ 1 225.1638 12.44
227.145 C16H19O+ 1 227.143 8.46
227.1827 C17H23+ 1 227.1794 14.56
228.1838 C17H24+ 1 228.1873 -15.12
229.1598 C16H21O+ 1 229.1587 4.62
231.1752 C16H23O+ 1 231.1743 3.69
233.192 C16H25O+ 1 233.19 8.41
237.1665 C18H21+ 1 237.1638 11.56
238.1693 C18H22+ 1 238.1716 -9.81
239.181 C18H23+ 1 239.1794 6.53
240.1848 C17[13]CH23+ 1 240.1833 6.17
241.1601 C17H21O+ 1 241.1587 5.82
245.1914 C17H25O+ 1 245.19 5.8
246.1928 C17H26O+ 1 246.1978 -20.56
251.1815 C19H23+ 1 251.1794 8.44
253.1983 C19H25+ 1 253.1951 12.72
254.2019 C19H26+ 1 254.2029 -4.13
255.1764 C18H23O+ 1 255.1743 8.2
255.2119 C19H27+ 1 255.2107 4.48
256.0921 C19H12O+ 1 256.0883 15.15
256.2183 C18[13]CH27+ 1 256.2146 14.16
257.0952 C18[13]CH12O+ 1 257.0922 11.62
257.1924 C18H25O+ 1 257.19 9.51
264.1881 C20H24+ 1 264.1873 3.25
269.1918 C19H25O+ 1 269.19 6.87
271.2094 C19H27O+ 1 271.2056 13.73
273.2223 C19H29O+ 1 273.2213 3.54
274.2226 C19H30O+ 1 274.2291 -23.93
279.2125 C21H27+ 1 279.2107 6.24
280.2161 C20[13]CH27+ 1 280.2146 5.18
282.1094 C21H14O+ 1 282.1039 19.32
283.1129 C20[13]CH14O+ 1 283.1078 17.95
297.2232 C21H29O+ 1 297.2213 6.33
298.2255 C20[13]CH29O+ 1 298.2252 1.09
315.2342 C21H31O2+ 1 315.2319 7.52
316.2384 C20[13]CH31O2+ 1 316.2358 8.25
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
109.0652 1780 102
110.0709 300 17
117.071 784 45
119.0864 3628 209
120.0906 420 24
121.0655 1360 78
121.1017 3616 208
122.1074 440 25
123.0811 10704 617
123.1177 952 54
124.0844 1444 83
128.0617 300 17
129.0707 800 46
131.0862 4640 267
133.1018 6384 368
134.1061 1208 69
135.0803 780 45
135.1173 3052 176
136.1215 352 20
137.0962 2668 153
137.1332 764 44
138.1012 388 22
143.0867 1764 101
144.0921 320 18
145.1014 7380 425
146.1063 860 49
147.0807 472 27
147.1177 6820 393
148.1203 1016 58
149.0971 1628 93
149.1331 2468 142
150.1384 384 22
151.1125 1348 77
155.0851 876 50
156.0922 400 23
157.1019 2820 162
158.1073 664 38
159.1179 7616 439
160.121 1252 72
161.0968 688 39
161.1331 4240 244
162.137 344 19
163.1126 4764 274
163.1484 1564 90
164.1173 560 32
165.1274 576 33
167.0851 460 26
169.1022 1152 66
171.1178 5192 299
172.1212 660 38
173.0976 512 29
173.1338 6924 399
174.1371 1252 72
175.1128 1404 81
175.1498 3268 188
177.1284 5400 311
177.1652 484 27
178.132 760 43
179.1449 740 42
181.1032 448 25
183.118 2172 125
184.1233 532 30
185.1337 2940 169
186.1388 768 44
187.1137 988 57
187.1498 3228 186
188.1531 628 36
189.1281 2964 171
189.1652 2248 129
190.1345 408 23
190.1675 352 20
191.144 2520 145
195.1166 388 22
197.1331 2472 142
198.1405 476 27
199.1493 2808 162
200.1544 508 29
201.1297 596 34
201.1642 3348 193
202.1701 644 37
203.1435 768 44
203.1815 468 27
205.1594 376 21
207.1752 392 22
209.1334 1196 69
210.1417 388 22
211.1512 1392 80
212.1579 368 21
213.1305 328 18
213.1653 3520 203
214.1695 712 41
215.0533 300 17
215.1461 948 54
215.1807 3368 194
216.1838 992 57
217.1624 508 29
219.1757 468 27
222.1071 360 20
223.1126 404 23
223.1497 1924 111
224.1539 632 36
225.1666 600 34
227.145 588 33
227.1827 2100 121
228.1838 696 40
229.1598 948 54
231.1752 936 54
233.192 824 47
237.1665 1032 59
238.1693 348 20
239.181 4008 231
240.1848 852 49
241.1601 1688 97
245.1914 1400 80
246.1928 316 18
251.1815 652 37
253.1983 1640 94
254.2019 576 33
255.1764 1132 65
255.2119 5104 294
256.0921 17308 999
256.2183 1228 70
257.0952 5900 340
257.1924 1052 60
264.1881 464 26
269.1918 364 21
271.2094 1256 72
273.2223 2060 118
274.2226 396 22
279.2125 4744 273
280.2161 852 49
282.1094 3212 185
283.1129 1084 62
297.2232 8832 509
298.2255 2244 129
315.2342 9388 541
316.2384 2356 135
//
