ACCESSION: MSBNK-Athens_Univ-AU107705
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.078 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: splash10-05aj-0910000000-61d7a07e6be85600e1f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0654 C7H9O+ 1 109.0648 5.15
115.0553 C9H7+ 1 115.0542 9.7
117.071 C9H9+ 1 117.0699 9.75
119.0865 C9H11+ 1 119.0855 8.21
121.0655 C8H9O+ 1 121.0648 5.65
121.1014 C9H13+ 1 121.1012 1.98
123.081 C8H11O+ 1 123.0804 4.63
128.0631 C10H8+ 1 128.0621 8.41
129.0711 C10H9+ 1 129.0699 9.66
130.0782 C10H10+ 1 130.0777 3.67
131.0862 C10H11+ 1 131.0855 5.05
133.1024 C10H13+ 1 133.1012 9.05
134.1064 C10H14+ 1 134.109 -19.72
135.0821 C9H11O+ 1 135.0804 11.96
135.1175 C10H15+ 1 135.1168 4.95
137.0954 C9H13O+ 1 137.0961 -5.11
141.0707 C11H9+ 1 141.0699 6.07
142.0783 C11H10+ 1 142.0777 4.19
143.0866 C11H11+ 1 143.0855 7.23
144.0938 C11H12+ 1 144.0934 2.82
145.065 C10H9O+ 1 145.0648 1.24
145.1023 C11H13+ 1 145.1012 7.55
146.1069 C11H14+ 1 146.109 -14.71
147.0819 C10H11O+ 1 147.0804 9.69
147.1172 C11H15+ 1 147.1168 2.36
148.0866 C10H12O+ 1 148.0883 -11.23
149.098 C10H13O+ 1 149.0961 12.77
149.1336 C11H17+ 1 149.1325 7.36
153.0719 C12H9+ 1 153.0699 13.47
154.0797 C12H10+ 1 154.0777 12.73
155.0875 C12H11+ 1 155.0855 12.71
156.0934 C12H12+ 1 156.0934 0.18
157.1026 C12H13+ 1 157.1012 8.89
158.1112 C12H14+ 1 158.109 14.07
159.1171 C12H15+ 1 159.1168 2.02
160.1223 C12H16+ 1 160.1247 -14.95
161.0978 C11H13O+ 1 161.0961 10.69
161.1328 C12H17+ 1 161.1325 2.24
163.111 C11H15O+ 1 163.1117 -4.57
167.088 C13H11+ 1 167.0855 14.63
168.0939 C13H12+ 1 168.0934 3.39
169.1013 C13H13+ 1 169.1012 0.58
170.1112 C13H14+ 1 170.109 13.19
171.1181 C13H15+ 1 171.1168 7.3
172.1241 C13H16+ 1 172.1247 -3.4
173.1342 C13H17+ 1 173.1325 10.19
175.1122 C12H15O+ 1 175.1117 2.59
177.1294 C12H17O+ 1 177.1274 11.41
179.0875 C14H11+ 1 179.0855 11.09
181.1029 C14H13+ 1 181.1012 9.31
182.1119 C14H14+ 1 182.109 15.83
183.1207 C14H15+ 1 183.1168 21.33
184.1286 C14H16+ 1 184.1247 21.47
185.1355 C14H17+ 1 185.1325 16.5
187.1477 C14H19+ 1 187.1481 -2.28
193.1009 C15H13+ 1 193.1012 -1.4
195.0837 C14H11O+ 1 195.0804 16.51
195.1175 C15H15+ 1 195.1168 3.21
196.088 C14H12O+ 1 196.0883 -1.38
197.1343 C15H17+ 1 197.1325 9.42
199.1497 C15H19+ 1 199.1481 7.65
200.0222 C15H4O+ 1 200.0257 -17.34
208.1284 C16H16+ 1 208.1247 18.03
209.135 C16H17+ 1 209.1325 12.02
213.1681 C16H21+ 1 213.1638 20.05
222.1033 C16H14O+ 1 222.1039 -2.57
223.1111 C16H15O+ 1 223.1117 -2.66
224.1196 C16H16O+ 1 224.1196 0.08
241.0669 C18H9O+ 1 241.0648 8.87
254.0748 C19H10O+ 1 254.0726 8.6
256.0927 C19H12O+ 1 256.0883 17.39
257.0954 C19H13O+ 1 257.0961 -2.87
282.1084 C21H14O+ 1 282.1039 15.89
283.1148 C21H15O+ 1 283.1117 10.77
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
109.0654 556 92
115.0553 1284 214
117.071 1288 215
119.0865 3492 582
121.0655 916 152
121.1014 968 161
123.081 5984 999
128.0631 1324 221
129.0711 2120 353
130.0782 992 165
131.0862 4600 767
133.1024 2408 402
134.1064 308 51
135.0821 472 78
135.1175 608 101
137.0954 404 67
141.0707 1196 199
142.0783 1264 211
143.0866 3088 515
144.0938 1224 204
145.065 384 64
145.1023 3604 601
146.1069 560 93
147.0819 736 122
147.1172 1848 308
148.0866 448 74
149.098 628 104
149.1336 576 96
153.0719 508 84
154.0797 520 86
155.0875 852 142
156.0934 796 132
157.1026 2092 349
158.1112 664 110
159.1171 2424 404
160.1223 532 88
161.0978 436 72
161.1328 852 142
163.111 656 109
167.088 716 119
168.0939 328 54
169.1013 832 138
170.1112 364 60
171.1181 932 155
172.1241 328 54
173.1342 1344 224
175.1122 332 55
177.1294 460 76
179.0875 328 54
181.1029 448 74
182.1119 468 78
183.1207 800 133
184.1286 300 50
185.1355 608 101
187.1477 324 54
193.1009 300 50
195.0837 780 130
195.1175 392 65
196.088 480 80
197.1343 344 57
199.1497 444 74
200.0222 556 92
208.1284 336 56
209.135 356 59
213.1681 304 50
222.1033 1412 235
223.1111 1028 171
224.1196 352 58
241.0669 388 64
254.0748 568 94
256.0927 1932 322
257.0954 576 96
282.1084 556 92
283.1148 420 70
//
