ACCESSION: MSBNK-Athens_Univ-AU107704
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.049 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$FOCUSED_ION: BASE_PEAK 315.2349
MS$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-0920000000-d0a3365efe1f8a589564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0662 C7H9O+ 1 109.0648 12.88
115.0549 C9H7+ 1 115.0542 6.17
117.0708 C9H9+ 1 117.0699 7.77
119.0865 C9H11+ 1 119.0855 8.29
121.0656 C8H9O+ 1 121.0648 6.48
121.1012 C9H13+ 1 121.1012 0.59
123.0809 C8H11O+ 1 123.0804 3.82
124.0837 C7[13]CH11O+ 1 124.0843 -5.32
128.0634 C10H8+ 1 128.0621 10.68
129.0702 C10H9+ 1 129.0699 2.52
130.078 C10H10+ 1 130.0777 2.65
131.0865 C10H11+ 1 131.0855 7.65
133.1015 C10H13+ 1 133.1012 2.25
135.0813 C9H11O+ 1 135.0804 6.32
135.1178 C10H15+ 1 135.1168 6.86
137.0967 C9H13O+ 1 137.0961 4.62
137.1327 C10H17+ 1 137.1325 1.36
141.0708 C11H9+ 1 141.0699 6.5
142.0777 C11H10+ 1 142.0777 0.29
143.087 C11H11+ 1 143.0855 10
144.0933 C11H12+ 1 144.0934 -0.55
145.102 C11H13+ 1 145.1012 5.63
147.0813 C10H11O+ 1 147.0804 6.06
147.1176 C11H15+ 1 147.1168 5.59
148.0898 C10H12O+ 1 148.0883 10.38
148.1225 C11H16+ 1 148.1247 -14.82
149.0974 C10H13O+ 1 149.0961 9.05
149.1329 C11H17+ 1 149.1325 3.04
151.1132 C10H15O+ 1 151.1117 9.46
155.0856 C12H11+ 1 155.0855 0.24
156.0937 C12H12+ 1 156.0934 2.33
157.1018 C12H13+ 1 157.1012 3.78
158.1079 C12H14+ 1 158.109 -7.21
159.1176 C12H15+ 1 159.1168 5
160.1218 C11[13]CH15+ 1 160.1207 6.71
161.0967 C11H13O+ 1 161.0961 3.88
161.1329 C12H17+ 1 161.1325 2.52
163.1121 C11H15O+ 1 163.1117 2.35
163.1487 C12H19+ 1 163.1481 3.48
168.096 C13H12+ 1 168.0934 16.03
169.1015 C13H13+ 1 169.1012 2.13
171.118 C13H15+ 1 171.1168 6.96
172.1235 C13H16+ 1 172.1247 -6.92
173.1332 C13H17+ 1 173.1325 4.38
174.1368 C13H18+ 1 174.1403 -20.24
175.1143 C12H15O+ 1 175.1117 14.71
175.1496 C13H19+ 1 175.1481 8.66
177.1287 C12H17O+ 1 177.1274 7.59
178.1327 C12H18O+ 1 178.1352 -14.01
181.1036 C14H13+ 1 181.1012 13.61
182.11 C14H14+ 1 182.109 5.31
183.1182 C14H15+ 1 183.1168 7.33
184.1231 C14H16+ 1 184.1247 -8.29
185.1329 C14H17+ 1 185.1325 2.4
186.1375 C14H18+ 1 186.1403 -14.84
187.1131 C13H15O+ 1 187.1117 7.1
187.1484 C14H19+ 1 187.1481 1.71
188.1533 C14H20+ 1 188.156 -14.19
189.1295 C13H17O+ 1 189.1274 11.33
189.1646 C14H21+ 1 189.1638 4.24
191.1434 C13H19O+ 1 191.143 1.65
194.1072 C15H14+ 1 194.109 -9.29
195.0803 C14H11O+ 1 195.0804 -0.8
195.1181 C15H15+ 1 195.1168 6.76
196.0845 C14H12O+ 1 196.0883 -19.18
196.1241 C15H16+ 1 196.1247 -2.86
197.1345 C15H17+ 1 197.1325 10.12
198.1391 C15H18+ 1 198.1403 -6.02
199.1489 C15H19+ 1 199.1481 4
200.0232 C15H4O+ 1 200.0257 -12.4
200.1531 C15H20+ 1 200.156 -14.15
201.1634 C15H21+ 1 201.1638 -1.67
209.1338 C16H17+ 1 209.1325 6.25
210.1393 C16H18+ 1 210.1403 -4.82
211.1505 C16H19+ 1 211.1481 11.09
213.1662 C16H21+ 1 213.1638 11.39
215.0453 C16H7O+ 1 215.0491 -18.01
215.1834 C16H23+ 1 215.1794 18.66
222.1029 C16H14O+ 1 222.1039 -4.44
223.1127 C16H15O+ 1 223.1117 4.21
223.1506 C17H19+ 1 223.1481 10.93
224.1168 C16H16O+ 1 224.1196 -12.3
224.1549 C17H20+ 1 224.156 -4.68
227.1818 C17H23+ 1 227.1794 10.44
228.0604 C17H8O+ 1 228.057 14.94
237.1639 C18H21+ 1 237.1638 0.41
239.1806 C18H23+ 1 239.1794 5
240.0621 C18H8O+ 1 240.057 21.46
241.0653 C18H9O+ 1 241.0648 2.13
241.1619 C17H21O+ 1 241.1587 13.45
242.078 C18H10O+ 1 242.0726 22.27
253.1985 C19H25+ 1 253.1951 13.69
255.2139 C19H27+ 1 255.2107 12.6
256.092 C19H12O+ 1 256.0883 14.72
257.0955 C18[13]CH12O+ 1 257.0922 12.93
279.214 C21H27+ 1 279.2107 11.74
282.1077 C21H14O+ 1 282.1039 13.5
283.1129 C21H15O+ 1 283.1117 4.03
297.2229 C21H29O+ 1 297.2213 5.57
315.2337 C21H31O2+ 1 315.2319 5.9
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
109.0662 896 94
115.0549 704 73
117.0708 876 91
119.0865 3204 336
121.0656 1220 128
121.1012 1560 163
123.0809 7984 837
124.0837 768 80
128.0634 664 69
129.0702 1636 171
130.078 748 78
131.0865 4852 509
133.1015 4092 429
135.0813 636 66
135.1178 2080 218
137.0967 1520 159
137.1327 316 33
141.0708 600 62
142.0777 664 69
143.087 2300 241
144.0933 1168 122
145.102 5740 602
147.0813 664 69
147.1176 3756 394
148.0898 392 41
148.1225 480 50
149.0974 1996 209
149.1329 1324 138
151.1132 584 61
155.0856 1052 110
156.0937 660 69
157.1018 4044 424
158.1079 1000 104
159.1176 5248 550
160.1218 952 99
161.0967 492 51
161.1329 1800 188
163.1121 2476 259
163.1487 704 73
168.096 508 53
169.1015 1212 127
171.118 2588 271
172.1235 756 79
173.1332 3452 362
174.1368 540 56
175.1143 436 45
175.1496 912 95
177.1287 1744 183
178.1327 364 38
181.1036 464 48
182.11 432 45
183.1182 1468 154
184.1231 432 45
185.1329 2004 210
186.1375 460 48
187.1131 328 34
187.1484 2136 224
188.1533 300 31
189.1295 632 66
189.1646 480 50
191.1434 532 55
194.1072 312 32
195.0803 688 72
195.1181 700 73
196.0845 308 32
196.1241 308 32
197.1345 912 95
198.1391 736 77
199.1489 1156 121
200.0232 480 50
200.1531 676 70
201.1634 864 90
209.1338 336 35
210.1393 376 39
211.1505 676 70
213.1662 1624 170
215.0453 580 60
215.1834 396 41
222.1029 876 91
223.1127 636 66
223.1506 464 48
224.1168 544 57
224.1549 356 37
227.1818 552 57
228.0604 312 32
237.1639 508 53
239.1806 1148 120
240.0621 368 38
241.0653 596 62
241.1619 300 31
242.078 332 34
253.1985 308 32
255.2139 568 59
256.092 9520 999
257.0955 2624 275
279.214 408 42
282.1077 2104 220
283.1129 1024 107
297.2229 608 63
315.2337 372 39
//
