ACCESSION: MSBNK-Athens_Univ-AU239505
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.692 min
AC$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 345.2422
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$SPLASH: splash10-00di-0910000000-48389e18daf088f6b81c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.34
116.0608 C9H8+ 1 116.0621 -10.54
117.0695 C9H9+ 1 117.0699 -3.41
119.0845 C9H11+ 1 119.0855 -8.8
120.0883 C8[13]CH11+ 1 120.0894 -9.29
121.064 C8H9O+ 1 121.0648 -6.79
121.1004 C9H13+ 1 121.1012 -6.42
122.0708 C8H10O+ 1 122.0726 -15.16
123.0797 C8H11O+ 1 123.0804 -6.09
124.083 C7[13]CH11O+ 1 124.0843 -10.76
128.0609 C10H8+ 1 128.0621 -8.9
129.0689 C10H9+ 1 129.0699 -7.21
130.0762 C10H10+ 1 130.0777 -11.72
131.0845 C10H11+ 1 131.0855 -8
132.0887 C9[13]CH11+ 1 132.0894 -5.34
133.0631 C9H9O+ 1 133.0648 -12.69
133.0997 C10H13+ 1 133.1012 -11.13
134.1046 C9[13]CH13+ 1 134.1051 -3.51
135.0787 C9H11O+ 1 135.0804 -12.8
135.1163 C10H15+ 1 135.1168 -3.65
137.0952 C9H13O+ 1 137.0961 -6.75
138.0987 C8[13]CH13O+ 1 138.1 -9.54
141.0684 C11H9+ 1 141.0699 -10.55
142.0761 C11H10+ 1 142.0777 -10.98
143.0841 C11H11+ 1 143.0855 -9.97
144.0913 C11H12+ 1 144.0934 -14.18
145.0628 C10H9O+ 1 145.0648 -13.54
145.0996 C11H13+ 1 145.1012 -11.03
146.1052 C10[13]CH13+ 1 146.1051 0.58
147.0791 C10H11O+ 1 147.0804 -9.36
147.1155 C11H15+ 1 147.1168 -9.32
148.1196 C10[13]CH15+ 1 148.1207 -7.83
149.0945 C10H13O+ 1 149.0961 -10.37
149.1311 C11H17+ 1 149.1325 -9.51
151.1109 C10H15O+ 1 151.1117 -5.26
153.0689 C12H9+ 1 153.0699 -6.61
154.0758 C12H10+ 1 154.0777 -12.32
155.0836 C12H11+ 1 155.0855 -12.73
156.0914 C12H12+ 1 156.0934 -12.2
157.1004 C12H13+ 1 157.1012 -4.89
158.1064 C12H14+ 1 158.109 -16.46
159.0787 C11H11O+ 1 159.0804 -11.09
159.1153 C12H15+ 1 159.1168 -9.32
160.0849 C11H12O+ 1 160.0883 -21.07
160.1206 C11[13]CH15+ 1 160.1207 -0.93
161.0943 C11H13O+ 1 161.0961 -11.35
161.1309 C12H17+ 1 161.1325 -9.68
162.1007 C11H14O+ 1 162.1039 -19.92
162.1355 C11[13]CH17+ 1 162.1364 -5.18
163.1101 C11H15O+ 1 163.1117 -10.1
163.1467 C12H19+ 1 163.1481 -8.85
165.0694 C13H9+ 1 165.0699 -3.12
166.0757 C13H10+ 1 166.0777 -11.77
167.0834 C13H11+ 1 167.0855 -12.68
168.0926 C13H12+ 1 168.0934 -4.34
169.1001 C13H13+ 1 169.1012 -6.62
170.1062 C13H14+ 1 170.109 -16.63
171.1158 C13H15+ 1 171.1168 -5.88
172.0847 C12H12O+ 1 172.0883 -20.9
172.1213 C12[13]CH15+ 1 172.1207 3.21
173.095 C12H13O+ 1 173.0961 -6.16
173.1306 C13H17+ 1 173.1325 -11.11
174.1051 C12H14O+ 1 174.1039 6.88
174.1376 C12[13]CH17+ 1 174.1364 7.11
175.1097 C12H15O+ 1 175.1117 -11.8
175.1478 C13H19+ 1 175.1481 -1.73
176.1173 C12H16O+ 1 176.1196 -13.14
176.1492 C12[13]CH19+ 1 176.152 -15.8
177.1266 C12H17O+ 1 177.1274 -4.55
178.077 C14H10+ 1 178.0777 -4.04
179.0841 C14H11+ 1 179.0855 -7.72
180.0912 C14H12+ 1 180.0934 -11.77
181.1009 C14H13+ 1 181.1012 -1.51
182.1073 C14H14+ 1 182.109 -9.23
183.1156 C14H15+ 1 183.1168 -6.65
184.1225 C14H16+ 1 184.1247 -11.54
185.0962 C13H13O+ 1 185.0961 0.63
185.1316 C14H17+ 1 185.1325 -4.93
186.1365 C14H18+ 1 186.1403 -20.5
187.1119 C13H15O+ 1 187.1117 1.03
187.1462 C14H19+ 1 187.1481 -10.48
189.1262 C13H17O+ 1 189.1274 -6.11
191.1439 C13H19O+ 1 191.143 4.54
193.1002 C15H13+ 1 193.1012 -5.29
194.1082 C15H14+ 1 194.109 -3.98
195.1152 C15H15+ 1 195.1168 -8.52
196.1204 C15H16+ 1 196.1247 -21.57
197.1313 C15H17+ 1 197.1325 -6.1
198.1355 C14[13]CH17+ 1 198.1364 -4.21
199.1105 C14H15O+ 1 199.1117 -6.31
199.1458 C15H19+ 1 199.1481 -11.57
200.1175 C14H16O+ 1 200.1196 -10.51
200.1506 C14[13]CH19+ 1 200.152 -7.24
201.1242 C14H17O+ 1 201.1274 -15.97
201.1635 C15H21+ 1 201.1638 -1.16
205.1012 C16H13+ 1 205.1012 0.18
207.1149 C16H15+ 1 207.1168 -9.09
209.1304 C16H17+ 1 209.1325 -9.73
210.1375 C16H18+ 1 210.1403 -13.51
211.1461 C16H19+ 1 211.1481 -9.39
212.1528 C16H20+ 1 212.156 -14.63
213.1258 C15H17O+ 1 213.1274 -7.38
213.1625 C16H21+ 1 213.1638 -5.91
214.1344 C15H18O+ 1 214.1352 -4.02
215.142 C15H19O+ 1 215.143 -5
216.1438 C14[13]CH19O+ 1 216.1469 -14.4
221.1308 C17H17+ 1 221.1325 -7.78
222.1395 C17H18+ 1 222.1403 -3.4
223.1471 C17H19+ 1 223.1481 -4.43
225.1619 C17H21+ 1 225.1638 -8.33
226.1705 C17H22+ 1 226.1716 -4.97
227.1797 C17H23+ 1 227.1794 1.18
229.1578 C16H21O+ 1 229.1587 -3.68
236.1533 C18H20+ 1 236.156 -11.23
237.1604 C18H21+ 1 237.1638 -14.39
238.168 C18H22+ 1 238.1716 -15.25
239.1415 C17H19O+ 1 239.143 -6.25
239.175 C18H23+ 1 239.1794 -18.54
241.1572 C17H21O+ 1 241.1587 -5.99
242.1302 C16H18O2+ 1 242.1301 0.45
251.1797 C19H23+ 1 251.1794 1.13
252.1831 C19H24+ 1 252.1873 -16.27
257.1537 C17H21O2+ 1 257.1536 0.48
267.2083 C20H27+ 1 267.2107 -9.21
269.1891 C19H25O+ 1 269.19 -3.43
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
115.0536 1352 18
116.0608 424 5
117.0695 2004 27
119.0845 5912 82
120.0883 484 6
121.064 1504 20
121.1004 1352 18
122.0708 404 5
123.0797 71568 999
124.083 6884 96
128.0609 3112 43
129.0689 3440 48
130.0762 1392 19
131.0845 8644 120
132.0887 1360 18
133.0631 460 6
133.0997 5832 81
134.1046 920 12
135.0787 2600 36
135.1163 1776 24
137.0952 9988 139
138.0987 876 12
141.0684 2040 28
142.0761 3320 46
143.0841 5692 79
144.0913 1988 27
145.0628 748 10
145.0996 8168 114
146.1052 1548 21
147.0791 1644 22
147.1155 5184 72
148.1196 980 13
149.0945 1540 21
149.1311 796 11
151.1109 568 7
153.0689 504 7
154.0758 1064 14
155.0836 2324 32
156.0914 2576 35
157.1004 4840 67
158.1064 1360 18
159.0787 1312 18
159.1153 4992 69
160.0849 764 10
160.1206 992 13
161.0943 2612 36
161.1309 3400 47
162.1007 824 11
162.1355 544 7
163.1101 1372 19
163.1467 368 5
165.0694 636 8
166.0757 464 6
167.0834 908 12
168.0926 1292 18
169.1001 3316 46
170.1062 1152 16
171.1158 4900 68
172.0847 672 9
172.1213 1028 14
173.095 928 12
173.1306 4816 67
174.1051 468 6
174.1376 668 9
175.1097 1100 15
175.1478 3080 42
176.1173 640 8
176.1492 560 7
177.1266 1296 18
178.077 552 7
179.0841 812 11
180.0912 564 7
181.1009 1544 21
182.1073 1088 15
183.1156 3364 46
184.1225 1104 15
185.0962 500 6
185.1316 2824 39
186.1365 912 12
187.1119 1224 17
187.1462 1208 16
189.1262 1604 22
191.1439 536 7
193.1002 444 6
194.1082 588 8
195.1152 1652 23
196.1204 680 9
197.1313 3700 51
198.1355 980 13
199.1105 1056 14
199.1458 2872 40
200.1175 612 8
200.1506 424 5
201.1242 564 7
201.1635 436 6
205.1012 420 5
207.1149 716 9
209.1304 1768 24
210.1375 704 9
211.1461 2108 29
212.1528 1056 14
213.1258 1200 16
213.1625 1252 17
214.1344 5148 71
215.142 3288 45
216.1438 492 6
221.1308 424 5
222.1395 636 8
223.1471 1304 18
225.1619 1204 16
226.1705 496 6
227.1797 1148 16
229.1578 420 5
236.1533 488 6
237.1604 652 9
238.168 504 7
239.1415 452 6
239.175 496 6
241.1572 436 6
242.1302 652 9
251.1797 1652 23
252.1831 524 7
257.1537 536 7
267.2083 728 10
269.1891 816 11
//