ACCESSION: MSBNK-Athens_Univ-AU239503
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 30 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.697 min
AC$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 345.2424
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$SPLASH: splash10-00di-0941000000-4f7769f90d1d8f005795
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.085 C9H11+ 1 119.0855 -4.62
121.0652 C8H9O+ 1 121.0648 3.72
121.1004 C9H13+ 1 121.1012 -6.18
123.0798 C8H11O+ 1 123.0804 -4.96
124.0831 C7[13]CH11O+ 1 124.0843 -10.01
131.0843 C10H11+ 1 131.0855 -9.31
133.1002 C10H13+ 1 133.1012 -7.02
135.0797 C9H11O+ 1 135.0804 -5.61
135.1162 C10H15+ 1 135.1168 -4.61
137.095 C9H13O+ 1 137.0961 -7.84
138.0981 C8[13]CH13O+ 1 138.1 -13.46
143.0844 C11H11+ 1 143.0855 -7.61
145.0998 C11H13+ 1 145.1012 -9.36
146.1032 C10[13]CH13+ 1 146.1051 -12.58
147.0792 C10H11O+ 1 147.0804 -8.51
147.1156 C11H15+ 1 147.1168 -8.02
148.1201 C10[13]CH15+ 1 148.1207 -4.35
149.0946 C10H13O+ 1 149.0961 -9.84
149.1316 C11H17+ 1 149.1325 -5.66
151.111 C10H15O+ 1 151.1117 -4.67
157.0997 C12H13+ 1 157.1012 -9.68
159.1156 C12H15+ 1 159.1168 -8.02
160.1191 C11[13]CH15+ 1 160.1207 -10.26
161.0948 C11H13O+ 1 161.0961 -7.99
161.1314 C12H17+ 1 161.1325 -6.85
163.1103 C11H15O+ 1 163.1117 -8.98
163.1467 C12H19+ 1 163.1481 -8.63
169.0998 C13H13+ 1 169.1012 -8.13
171.1156 C13H15+ 1 171.1168 -6.9
172.1182 C12[13]CH15+ 1 172.1207 -14.9
173.1314 C13H17+ 1 173.1325 -6.14
174.1347 C12[13]CH17+ 1 174.1364 -9.46
175.1107 C12H15O+ 1 175.1117 -5.83
175.1469 C13H19+ 1 175.1481 -6.77
176.1503 C12[13]CH19+ 1 176.152 -9.6
177.1262 C12H17O+ 1 177.1274 -6.84
183.1159 C14H15+ 1 183.1168 -5.32
185.1316 C14H17+ 1 185.1325 -4.49
186.1351 C13[13]CH17+ 1 186.1364 -7.09
187.1109 C13H15O+ 1 187.1117 -4.71
187.147 C14H19+ 1 187.1481 -6
189.1262 C13H17O+ 1 189.1274 -6.22
189.1629 C14H21+ 1 189.1638 -4.71
190.1294 C12[13]CH17O+ 1 190.1313 -9.98
191.1417 C13H19O+ 1 191.143 -6.79
195.1144 C15H15+ 1 195.1168 -12.24
197.1317 C15H17+ 1 197.1325 -3.91
198.1368 C14[13]CH17+ 1 198.1364 1.92
199.1117 C14H15O+ 1 199.1117 -0.26
199.1471 C15H19+ 1 199.1481 -5.39
200.1513 C14[13]CH19+ 1 200.152 -3.56
201.1263 C14H17O+ 1 201.1274 -5.29
201.1626 C15H21+ 1 201.1638 -5.9
203.1421 C14H19O+ 1 203.143 -4.65
203.1778 C15H23+ 1 203.1794 -7.87
204.1467 C13[13]CH19O+ 1 204.1469 -1.07
205.1575 C14H21O+ 1 205.1587 -6.05
206.1627 C13[13]CH21O+ 1 206.1626 0.42
209.1321 C16H17+ 1 209.1325 -1.59
211.1473 C16H19+ 1 211.1481 -4.04
212.1521 C15[13]CH19+ 1 212.152 0.31
213.1271 C15H17O+ 1 213.1274 -1.41
213.1629 C16H21+ 1 213.1638 -4.25
214.1344 C15H18O+ 1 214.1352 -3.85
215.1421 C15H19O+ 1 215.143 -4.52
215.1789 C16H23+ 1 215.1794 -2.28
216.146 C14[13]CH19O+ 1 216.1469 -4.31
217.158 C15H21O+ 1 217.1587 -3.03
218.1615 C14[13]CH21O+ 1 218.1626 -4.79
223.1473 C17H19+ 1 223.1481 -3.88
225.1636 C17H21+ 1 225.1638 -0.9
226.1695 C16[13]CH21+ 1 226.1677 8.03
227.1427 C16H19O+ 1 227.143 -1.65
227.1789 C17H23+ 1 227.1794 -2.13
228.1829 C16[13]CH23+ 1 228.1833 -1.79
229.1578 C16H21O+ 1 229.1587 -3.96
231.173 C16H23O+ 1 231.1743 -5.82
235.1482 C18H19+ 1 235.1481 0.52
237.1619 C18H21+ 1 237.1638 -8.02
239.1417 C17H19O+ 1 239.143 -5.4
239.178 C18H23+ 1 239.1794 -6.13
241.1587 C17H21O+ 1 241.1587 -0.02
241.194 C18H25+ 1 241.1951 -4.28
243.1742 C17H23O+ 1 243.1743 -0.74
245.19 C17H25O+ 1 245.19 0.02
251.1797 C19H23+ 1 251.1794 0.9
253.157 C18H21O+ 1 253.1587 -6.52
255.1741 C18H23O+ 1 255.1743 -0.85
257.1533 C17H21O2+ 1 257.1536 -1.13
257.189 C18H25O+ 1 257.19 -3.85
258.1554 C16[13]CH21O2+ 1 258.1575 -8.33
259.2043 C18H27O+ 1 259.2056 -5.35
265.1925 C20H25+ 1 265.1951 -9.87
266.2024 C20H26+ 1 266.2029 -1.91
267.1754 C19H23O+ 1 267.1743 3.97
267.2107 C20H27+ 1 267.2107 -0.08
268.2147 C19[13]CH27+ 1 268.2146 0.17
269.1891 C19H25O+ 1 269.19 -3.24
270.193 C18[13]CH25O+ 1 270.1939 -3.16
275.1634 C17H23O3+ 1 275.1642 -2.93
276.167 C16[13]CH23O3+ 1 276.1681 -3.92
281.2266 C21H29+ 1 281.2264 0.8
283.2043 C20H27O+ 1 283.2056 -4.66
284.2122 C20H28O+ 1 284.2135 -4.56
285.2206 C20H29O+ 1 285.2213 -2.59
286.2244 C19[13]CH29O+ 1 286.2252 -2.79
291.2107 C22H27+ 1 291.2107 0.02
303.2327 C20H31O2+ 1 303.2319 2.87
309.2213 C22H29O+ 1 309.2213 -0.1
310.2233 C21[13]CH29O+ 1 310.2252 -6.03
327.2316 C22H31O2+ 1 327.2319 -0.87
328.2351 C21[13]CH31O2+ 1 328.2358 -2.13
345.2426 C22H33O3+ 1 345.2424 0.51
346.2463 C21[13]CH33O3+ 1 346.2463 -0.09
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
119.085 3204 16
121.0652 1156 5
121.1004 2440 12
123.0798 199164 999
124.0831 16292 81
131.0843 3740 18
133.1002 6812 34
135.0797 3128 15
135.1162 2856 14
137.095 20600 103
138.0981 2308 11
143.0844 2820 14
145.0998 10424 52
146.1032 1260 6
147.0792 1588 7
147.1156 9224 46
148.1201 1024 5
149.0946 2948 14
149.1316 1808 9
151.111 1736 8
157.0997 4472 22
159.1156 8960 44
160.1191 1552 7
161.0948 2868 14
161.1314 8544 42
163.1103 5952 29
163.1467 1896 9
169.0998 2776 13
171.1156 7188 36
172.1182 1164 5
173.1314 12468 62
174.1347 2340 11
175.1107 5228 26
175.1469 10076 50
176.1503 1152 5
177.1262 6516 32
183.1159 2868 14
185.1316 5400 27
186.1351 1116 5
187.1109 3244 16
187.147 6200 31
189.1262 6820 34
189.1629 2572 12
190.1294 1308 6
191.1417 8056 40
195.1144 1628 8
197.1317 5604 28
198.1368 1512 7
199.1117 1144 5
199.1471 7924 39
200.1513 1512 7
201.1263 1524 7
201.1626 3288 16
203.1421 6176 30
203.1778 1692 8
204.1467 1172 5
205.1575 5696 28
206.1627 1108 5
209.1321 1224 6
211.1473 5468 27
212.1521 1000 5
213.1271 1676 8
213.1629 3852 19
214.1344 4568 22
215.1421 9412 47
215.1789 1052 5
216.146 1360 6
217.158 5896 29
218.1615 1060 5
223.1473 2100 10
225.1636 5320 26
226.1695 1432 7
227.1427 1280 6
227.1789 5356 26
228.1829 1056 5
229.1578 3064 15
231.173 2084 10
235.1482 1004 5
237.1619 1112 5
239.1417 4244 21
239.178 2480 12
241.1587 1764 8
241.194 1628 8
243.1742 3024 15
245.19 2320 11
251.1797 3060 15
253.157 1620 8
255.1741 1608 8
257.1533 13324 66
257.189 1588 7
258.1554 2668 13
259.2043 1012 5
265.1925 1908 9
266.2024 2824 14
267.1754 1176 5
267.2107 14764 74
268.2147 3508 17
269.1891 4320 21
270.193 1152 5
275.1634 9072 45
276.167 1484 7
281.2266 1108 5
283.2043 3872 19
284.2122 5160 25
285.2206 13732 68
286.2244 3156 15
291.2107 2844 14
303.2327 1276 6
309.2213 11380 57
310.2233 2724 13
327.2316 12796 64
328.2351 3012 15
345.2426 27344 137
346.2463 6820 34
//
