ACCESSION: MSBNK-Athens_Univ-AU239504
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2395
CH$NAME: Medroxyprogesterone
CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.2351449
CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
CH$LINK: CAS
520-85-4
CH$LINK: CHEBI
6715
CH$LINK: KEGG
D08166
CH$LINK: LIPIDMAPS
LMST02030176
CH$LINK: PUBCHEM
CID:10631
CH$LINK: INCHIKEY
FRQMUZJSZHZSGN-HBNHAYAOSA-N
CH$LINK: CHEMSPIDER
10185
CH$LINK: COMPTOX
DTXSID0036508
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.697 min
AC$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 345.242
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0910000000-f815699e04026a6bb440
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0692 C9H9+ 1 117.0699 -6.09
119.085 C9H11+ 1 119.0855 -4.8
121.0641 C8H9O+ 1 121.0648 -5.63
121.1008 C9H13+ 1 121.1012 -2.89
123.0797 C8H11O+ 1 123.0804 -6.13
124.083 C7[13]CH11O+ 1 124.0843 -11.17
128.0614 C10H8+ 1 128.0621 -5.15
129.0689 C10H9+ 1 129.0699 -7.55
131.0844 C10H11+ 1 131.0855 -8.69
132.0876 C9[13]CH11+ 1 132.0894 -13.97
133.0633 C9H9O+ 1 133.0648 -11.15
133.1003 C10H13+ 1 133.1012 -6.59
134.1036 C9[13]CH13+ 1 134.1051 -11.14
135.0791 C9H11O+ 1 135.0804 -9.62
135.1153 C10H15+ 1 135.1168 -11.49
137.0947 C9H13O+ 1 137.0961 -9.86
138.098 C8[13]CH13O+ 1 138.1 -14.7
141.0682 C11H9+ 1 141.0699 -11.98
142.0762 C11H10+ 1 142.0777 -10.25
143.0837 C11H11+ 1 143.0855 -12.57
144.0909 C11H12+ 1 144.0934 -16.99
145.0996 C11H13+ 1 145.1012 -10.8
146.1039 C10[13]CH13+ 1 146.1051 -8.23
147.0785 C10H11O+ 1 147.0804 -13.54
147.1155 C11H15+ 1 147.1168 -8.74
148.1192 C10[13]CH15+ 1 148.1207 -10.46
149.0951 C10H13O+ 1 149.0961 -6.93
149.131 C11H17+ 1 149.1325 -9.84
151.1108 C10H15O+ 1 151.1117 -6.03
154.0772 C12H10+ 1 154.0777 -3.42
155.0834 C12H11+ 1 155.0855 -14.03
156.091 C12H12+ 1 156.0934 -15.18
157.0993 C12H13+ 1 157.1012 -12.08
158.1047 C11[13]CH13+ 1 158.1051 -2.33
159.078 C11H11O+ 1 159.0804 -15.34
159.1157 C12H15+ 1 159.1168 -6.95
160.1211 C11[13]CH15+ 1 160.1207 2.09
161.0943 C11H13O+ 1 161.0961 -11.35
161.1313 C12H17+ 1 161.1325 -7.48
162.1008 C11H14O+ 1 162.1039 -19.05
162.1344 C11[13]CH17+ 1 162.1364 -11.96
163.1107 C11H15O+ 1 163.1117 -6.46
163.1465 C12H19+ 1 163.1481 -9.94
169.0999 C13H13+ 1 169.1012 -7.63
170.1053 C13H14+ 1 170.109 -22
171.1155 C13H15+ 1 171.1168 -7.46
172.1204 C12[13]CH15+ 1 172.1207 -1.82
173.0939 C12H13O+ 1 173.0961 -12.43
173.131 C13H17+ 1 173.1325 -8.47
174.1369 C12[13]CH17+ 1 174.1364 2.76
175.1106 C12H15O+ 1 175.1117 -6.53
175.1465 C13H19+ 1 175.1481 -9.54
176.15 C12[13]CH19+ 1 176.152 -11.47
177.1258 C12H17O+ 1 177.1274 -8.94
181.1 C14H13+ 1 181.1012 -6.66
182.1069 C14H14+ 1 182.109 -11.8
183.1157 C14H15+ 1 183.1168 -6.24
184.1218 C14H16+ 1 184.1247 -15.45
185.1309 C14H17+ 1 185.1325 -8.73
186.1362 C13[13]CH17+ 1 186.1364 -1
187.1101 C13H15O+ 1 187.1117 -8.75
187.1465 C14H19+ 1 187.1481 -8.58
189.1262 C13H17O+ 1 189.1274 -6.2
189.162 C14H21+ 1 189.1638 -9.49
190.1323 C12[13]CH17O+ 1 190.1313 5.51
191.1415 C13H19O+ 1 191.143 -8.18
195.1152 C15H15+ 1 195.1168 -8.56
196.1213 C15H16+ 1 196.1247 -17.06
197.1306 C15H17+ 1 197.1325 -9.35
198.1355 C14[13]CH17+ 1 198.1364 -4.39
199.1103 C14H15O+ 1 199.1117 -7.13
199.1469 C15H19+ 1 199.1481 -6.21
200.1526 C14[13]CH19+ 1 200.152 2.82
201.1257 C14H17O+ 1 201.1274 -8.46
201.1621 C15H21+ 1 201.1638 -8.2
203.1414 C14H19O+ 1 203.143 -8.17
205.1574 C14H21O+ 1 205.1587 -6.15
209.1314 C16H17+ 1 209.1325 -5.01
210.1389 C16H18+ 1 210.1403 -6.84
211.1468 C16H19+ 1 211.1481 -6.09
212.1512 C15[13]CH19+ 1 212.152 -3.68
213.126 C15H17O+ 1 213.1274 -6.76
213.1638 C16H21+ 1 213.1638 -0.05
214.134 C15H18O+ 1 214.1352 -5.64
215.141 C15H19O+ 1 215.143 -9.7
216.1466 C14[13]CH19O+ 1 216.1469 -1.63
217.1565 C15H21O+ 1 217.1587 -10.11
221.1305 C17H17+ 1 221.1325 -8.87
223.1467 C17H19+ 1 223.1481 -6.46
225.1626 C17H21+ 1 225.1638 -5.23
226.169 C17H22+ 1 226.1716 -11.61
227.1789 C17H23+ 1 227.1794 -2.38
229.1581 C16H21O+ 1 229.1587 -2.41
237.1628 C18H21+ 1 237.1638 -4.16
239.142 C17H19O+ 1 239.143 -4.22
239.178 C18H23+ 1 239.1794 -5.79
241.157 C17H21O+ 1 241.1587 -7.2
241.1933 C18H25+ 1 241.1951 -7.43
243.1728 C17H23O+ 1 243.1743 -6.55
251.1777 C19H23+ 1 251.1794 -6.7
252.1842 C19H24+ 1 252.1873 -12.1
257.1525 C17H21O2+ 1 257.1536 -4.31
258.157 C17H22O2+ 1 258.1614 -17.33
265.1945 C20H25+ 1 265.1951 -2.32
266.2022 C20H26+ 1 266.2029 -2.72
267.1725 C19H23O+ 1 267.1743 -6.74
267.2096 C20H27+ 1 267.2107 -4.06
268.2138 C19[13]CH27+ 1 268.2146 -3.09
269.1885 C19H25O+ 1 269.19 -5.65
283.2042 C20H27O+ 1 283.2056 -5.13
284.2129 C20H28O+ 1 284.2135 -2.06
285.2174 C20H29O+ 1 285.2213 -13.53
309.2217 C22H29O+ 1 309.2213 1.34
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
117.0692 2008 14
119.085 5940 43
121.0641 1192 8
121.1008 2252 16
123.0797 135904 999
124.083 11696 85
128.0614 756 5
129.0689 1492 10
131.0844 7092 52
132.0876 1012 7
133.0633 732 5
133.1003 8992 66
134.1036 1224 8
135.0791 4764 35
135.1153 2280 16
137.0947 18952 139
138.098 2096 15
141.0682 1216 8
142.0762 1300 9
143.0837 5316 39
144.0909 1332 9
145.0996 11356 83
146.1039 2088 15
147.0785 1756 12
147.1155 9184 67
148.1192 1316 9
149.0951 2096 15
149.131 1452 10
151.1108 992 7
154.0772 720 5
155.0834 2092 15
156.091 2192 16
157.0993 7308 53
158.1047 1316 9
159.078 1012 7
159.1157 9680 71
160.1211 1560 11
161.0943 3096 22
161.1313 7340 53
162.1008 824 6
162.1344 1220 8
163.1107 2560 18
163.1465 876 6
169.0999 3900 28
170.1053 1388 10
171.1155 6944 51
172.1204 1288 9
173.0939 1088 7
173.131 10236 75
174.1369 1876 13
175.1106 2812 20
175.1465 7248 53
176.15 812 5
177.1258 3720 27
181.1 972 7
182.1069 1216 8
183.1157 3524 25
184.1218 1276 9
185.1309 5644 41
186.1362 1048 7
187.1101 1992 14
187.1465 4712 34
189.1262 3976 29
189.162 1244 9
190.1323 756 5
191.1415 2672 19
195.1152 1952 14
196.1213 1096 8
197.1306 5500 40
198.1355 1104 8
199.1103 1216 8
199.1469 5400 39
200.1526 952 6
201.1257 808 5
201.1621 1796 13
203.1414 2240 16
205.1574 1060 7
209.1314 1784 13
210.1389 776 5
211.1468 4968 36
212.1512 1420 10
213.126 1536 11
213.1638 2144 15
214.134 5876 43
215.141 7144 52
216.1466 1000 7
217.1565 1776 13
221.1305 988 7
223.1467 1548 11
225.1626 2980 21
226.169 1172 8
227.1789 3448 25
229.1581 1580 11
237.1628 996 7
239.142 1572 11
239.178 1420 10
241.157 792 5
241.1933 884 6
243.1728 776 5
251.1777 2636 19
252.1842 1316 9
257.1525 4256 31
258.157 1368 10
265.1945 816 5
266.2022 1324 9
267.1725 688 5
267.2096 3864 28
268.2138 884 6
269.1885 2496 18
283.2042 680 4
284.2129 1532 11
285.2174 1324 9
309.2217 1372 10
//