ACCESSION: MSBNK-Athens_Univ-AU239704
RECORD_TITLE: 17alpha-Hydroxyprogesterone; 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 2397
CH$NAME: 17alpha-Hydroxyprogesterone
CH$NAME: 17alpha-Hydroxypregn-4-ene-3,20-dione
CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O3
CH$EXACT_MASS: 330.2194948
CH$SMILES: CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3
CH$LINK: CAS
68-96-2
CH$LINK: PUBCHEM
CID:521928
CH$LINK: INCHIKEY
DBPWSSGDRRHUNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
455281
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 9.994 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$FOCUSED_ION: BASE_PEAK 331.2264
MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268
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: splash10-05fs-0920000000-a6cd27b04f66ee126b8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0637 C7H9O+ 1 109.0648 -9.55
115.0543 C9H7+ 1 115.0542 0.22
117.0686 C9H9+ 1 117.0699 -10.71
119.0845 C9H11+ 1 119.0855 -8.67
120.0877 C8[13]CH11+ 1 120.0894 -14.27
121.0639 C8H9O+ 1 121.0648 -7.7
121.1001 C9H13+ 1 121.1012 -8.69
123.0796 C8H11O+ 1 123.0804 -6.81
124.0831 C7[13]CH11O+ 1 124.0843 -10.3
125.0949 C8H13O+ 1 125.0961 -9.34
128.0611 C10H8+ 1 128.0621 -7.13
129.0696 C10H9+ 1 129.0699 -1.97
130.0758 C10H10+ 1 130.0777 -14.95
131.0844 C10H11+ 1 131.0855 -8.27
133.0629 C9H9O+ 1 133.0648 -14.38
133.0998 C10H13+ 1 133.1012 -10.57
134.104 C9[13]CH13+ 1 134.1051 -8.24
135.0786 C9H11O+ 1 135.0804 -13.63
135.1152 C10H15+ 1 135.1168 -12.2
137.0944 C9H13O+ 1 137.0961 -12.42
138.0977 C8[13]CH13O+ 1 138.1 -16.89
141.0679 C11H9+ 1 141.0699 -13.72
142.0765 C11H10+ 1 142.0777 -8.28
143.0842 C11H11+ 1 143.0855 -8.93
144.0907 C11H12+ 1 144.0934 -18.66
145.1001 C11H13+ 1 145.1012 -7.72
146.1033 C10[13]CH13+ 1 146.1051 -12.19
147.0795 C10H11O+ 1 147.0804 -6.49
147.1152 C11H15+ 1 147.1168 -11.26
148.0857 C10H12O+ 1 148.0883 -17.07
148.119 C10[13]CH15+ 1 148.1207 -11.62
149.0951 C10H13O+ 1 149.0961 -6.73
149.1315 C11H17+ 1 149.1325 -6.84
150.0981 C9[13]CH13O+ 1 150.1 -12.59
151.1114 C10H15O+ 1 151.1117 -2
153.0689 C12H9+ 1 153.0699 -6.13
154.0788 C12H10+ 1 154.0777 7.28
155.0841 C12H11+ 1 155.0855 -9.48
156.0915 C12H12+ 1 156.0934 -11.84
157.0998 C12H13+ 1 157.1012 -8.82
158.1043 C11[13]CH13+ 1 158.1051 -4.88
159.0777 C11H11O+ 1 159.0804 -17.02
159.1154 C12H15+ 1 159.1168 -8.83
160.1196 C11[13]CH15+ 1 160.1207 -7.08
161.0944 C11H13O+ 1 161.0961 -10.64
161.1312 C12H17+ 1 161.1325 -7.85
162.0999 C10[13]CH13O+ 1 162.1 -0.85
162.134 C11[13]CH17+ 1 162.1364 -14.45
163.1104 C11H15O+ 1 163.1117 -8.52
163.1473 C12H19+ 1 163.1481 -4.8
164.1145 C10[13]CH15O+ 1 164.1156 -6.82
165.0687 C13H9+ 1 165.0699 -7.07
167.0841 C13H11+ 1 167.0855 -8.66
168.0911 C13H12+ 1 168.0934 -13.45
169.0998 C13H13+ 1 169.1012 -8.06
170.1065 C13H14+ 1 170.109 -14.52
171.1154 C13H15+ 1 171.1168 -8.07
172.1205 C12[13]CH15+ 1 172.1207 -1.06
173.0948 C12H13O+ 1 173.0961 -7.25
173.1314 C13H17+ 1 173.1325 -6.23
174.104 C12H14O+ 1 174.1039 0.27
174.1357 C12[13]CH17+ 1 174.1364 -4.11
175.1112 C12H15O+ 1 175.1117 -3.2
175.1466 C13H19+ 1 175.1481 -8.68
176.1163 C11[13]CH15O+ 1 176.1156 3.47
176.1515 C12[13]CH19+ 1 176.152 -2.96
177.1253 C12H17O+ 1 177.1274 -11.76
178.1275 C11[13]CH17O+ 1 178.1313 -21.39
180.0906 C14H12+ 1 180.0934 -15.39
181.1005 C14H13+ 1 181.1012 -3.65
182.1066 C14H14+ 1 182.109 -12.95
183.1153 C14H15+ 1 183.1168 -8.43
184.1216 C13[13]CH15+ 1 184.1207 4.7
185.0961 C13H13O+ 1 185.0961 0.15
185.1312 C14H17+ 1 185.1325 -6.76
186.134 C13[13]CH17+ 1 186.1364 -12.9
187.1098 C13H15O+ 1 187.1117 -10.55
187.1465 C14H19+ 1 187.1481 -8.56
188.1502 C13[13]CH19+ 1 188.152 -9.76
189.1256 C13H17O+ 1 189.1274 -9.49
189.162 C14H21+ 1 189.1638 -9.41
191.1403 C13H19O+ 1 191.143 -14.18
192.0911 C15H12+ 1 192.0934 -11.91
193.0982 C15H13+ 1 193.1012 -15.58
194.1067 C15H14+ 1 194.109 -11.61
195.1151 C15H15+ 1 195.1168 -8.68
196.121 C14[13]CH15+ 1 196.1207 1.14
197.1314 C15H17+ 1 197.1325 -5.51
198.1379 C15H18+ 1 198.1403 -12.24
199.1098 C14H15O+ 1 199.1117 -9.96
199.1474 C15H19+ 1 199.1481 -3.78
200.1511 C14[13]CH19+ 1 200.152 -4.64
201.1261 C14H17O+ 1 201.1274 -6.5
201.1625 C15H21+ 1 201.1638 -6.26
202.1319 C14H18O+ 1 202.1352 -16.39
203.1427 C14H19O+ 1 203.143 -1.66
205.1579 C14H21O+ 1 205.1587 -3.84
206.1078 C16H14+ 1 206.109 -6.06
207.1158 C16H15+ 1 207.1168 -4.95
208.1215 C16H16+ 1 208.1247 -15.08
209.1322 C16H17+ 1 209.1325 -1.5
210.1395 C16H18+ 1 210.1403 -3.83
211.11 C15H15O+ 1 211.1117 -8.16
211.147 C16H19+ 1 211.1481 -5.18
212.1531 C16H20+ 1 212.156 -13.46
213.1262 C15H17O+ 1 213.1274 -5.46
213.1626 C16H21+ 1 213.1638 -5.7
214.1346 C15H18O+ 1 214.1352 -3.07
214.1656 C15[13]CH21+ 1 214.1677 -9.62
215.1413 C15H19O+ 1 215.143 -8.07
216.1472 C15H20O+ 1 216.1509 -17.17
217.1568 C15H21O+ 1 217.1587 -8.7
221.1281 C17H17+ 1 221.1325 -19.96
222.1416 C17H18+ 1 222.1403 5.92
223.1465 C17H19+ 1 223.1481 -7.1
224.1535 C17H20+ 1 224.156 -10.92
225.1275 C16H17O+ 1 225.1274 0.31
225.1616 C17H21+ 1 225.1638 -9.82
227.1411 C16H19O+ 1 227.143 -8.74
227.1759 C17H23+ 1 227.1794 -15.65
229.1575 C16H21O+ 1 229.1587 -5.16
231.1777 C16H23O+ 1 231.1743 14.57
233.1323 C18H17+ 1 233.1325 -0.91
235.1479 C18H19+ 1 235.1481 -1.05
236.154 C18H20+ 1 236.156 -8.36
237.1625 C18H21+ 1 237.1638 -5.49
238.1671 C17[13]CH21+ 1 238.1677 -2.4
239.143 C17H19O+ 1 239.143 -0.09
240.1477 C17H20O+ 1 240.1509 -13.02
241.1567 C17H21O+ 1 241.1587 -8.35
242.1627 C17H22O+ 1 242.1665 -15.87
243.1756 C17H23O+ 1 243.1743 5.27
248.1553 C19H20+ 1 248.156 -2.74
249.1667 C19H21+ 1 249.1638 11.76
251.1788 C19H23+ 1 251.1794 -2.56
252.1842 C19H24+ 1 252.1873 -12.04
253.1942 C19H25+ 1 253.1951 -3.53
254.1973 C18[13]CH25+ 1 254.199 -6.56
255.1746 C18H23O+ 1 255.1743 1.13
256.1775 C17[13]CH23O+ 1 256.1782 -2.8
265.1609 C19H21O+ 1 265.1587 8.38
269.1904 C19H25O+ 1 269.19 1.66
270.1983 C19H26O+ 1 270.1978 1.84
271.2044 C19H27O+ 1 271.2056 -4.64
272.2092 C18[13]CH27O+ 1 272.2095 -1.17
277.1916 C21H25+ 1 277.1951 -12.66
280.1814 C20H24O+ 1 280.1822 -2.79
285.1899 C19H25O2+ 1 285.1849 17.59
295.2041 C21H27O+ 1 295.2056 -5.36
313.2168 C21H29O2+ 1 313.2162 1.99
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
109.0637 572 41
115.0543 816 58
117.0686 1736 124
119.0845 5160 371
120.0877 748 53
121.0639 2044 147
121.1001 1516 109
123.0796 11672 840
124.0831 1000 71
125.0949 304 21
128.0611 1416 101
129.0696 2560 184
130.0758 1180 84
131.0844 6056 435
133.0629 644 46
133.0998 6340 456
134.104 1172 84
135.0786 2084 149
135.1152 2068 148
137.0944 4104 295
138.0977 420 30
141.0679 1344 96
142.0765 1476 106
143.0842 5728 412
144.0907 1476 106
145.1001 13880 999
146.1033 1956 140
147.0795 2280 164
147.1152 9796 705
148.0857 812 58
148.119 1004 72
149.0951 2540 182
149.1315 1508 108
150.0981 476 34
151.1114 728 52
153.0689 504 36
154.0788 344 24
155.0841 3612 259
156.0915 2000 143
157.0998 8288 596
158.1043 1400 100
159.0777 576 41
159.1154 11256 810
160.1196 1812 130
161.0944 2436 175
161.1312 5248 377
162.0999 376 27
162.134 792 57
163.1104 7028 505
163.1473 1080 77
164.1145 888 63
165.0687 380 27
167.0841 712 51
168.0911 920 66
169.0998 5632 405
170.1065 1840 132
171.1154 8140 585
172.1205 1284 92
173.0948 1112 80
173.1314 6152 442
174.104 352 25
174.1357 1432 103
175.1112 2892 208
175.1466 5468 393
176.1163 484 34
176.1515 916 65
177.1253 4044 291
178.1275 728 52
180.0906 448 32
181.1005 1332 95
182.1066 868 62
183.1153 4084 293
184.1216 928 66
185.0961 404 29
185.1312 4528 325
186.134 872 62
187.1098 1240 89
187.1465 3352 241
188.1502 600 43
189.1256 2220 159
189.162 752 54
191.1403 964 69
192.0911 304 21
193.0982 760 54
194.1067 332 23
195.1151 2904 209
196.121 796 57
197.1314 4012 288
198.1379 1432 103
199.1098 528 38
199.1474 4224 304
200.1511 1020 73
201.1261 1344 96
201.1625 872 62
202.1319 436 31
203.1427 1096 78
205.1579 1276 91
206.1078 332 23
207.1158 712 51
208.1215 416 29
209.1322 1400 100
210.1395 652 46
211.11 328 23
211.147 4220 303
212.1531 1404 101
213.1262 828 59
213.1626 4560 328
214.1346 320 23
214.1656 1208 86
215.1413 1096 78
216.1472 376 27
217.1568 932 67
221.1281 508 36
222.1416 744 53
223.1465 1164 83
224.1535 472 33
225.1275 328 23
225.1616 1648 118
227.1411 536 38
227.1759 668 48
229.1575 724 52
231.1777 344 24
233.1323 384 27
235.1479 416 29
236.154 540 38
237.1625 3232 232
238.1671 836 60
239.143 676 48
240.1477 388 27
241.1567 792 57
242.1627 344 24
243.1756 556 40
248.1553 316 22
249.1667 344 24
251.1788 1608 115
252.1842 1468 105
253.1942 4320 310
254.1973 884 63
255.1746 2320 166
256.1775 792 57
265.1609 392 28
269.1904 924 66
270.1983 1344 96
271.2044 2552 183
272.2092 588 42
277.1916 484 34
280.1814 476 34
285.1899 316 22
295.2041 1008 72
313.2168 432 31
//
