ACCESSION: MSBNK-Athens_Univ-AU239703
RECORD_TITLE: 17alpha-Hydroxyprogesterone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.995 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$FOCUSED_ION: BASE_PEAK 331.2269
MS$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: splash10-0h9s-0961000000-724365fbe566c269535d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0653 C7H9O+ 1 109.0648 4.49
117.0691 C9H9+ 1 117.0699 -6.54
119.085 C9H11+ 1 119.0855 -4.11
120.0882 C8[13]CH11+ 1 120.0894 -10.42
121.0641 C8H9O+ 1 121.0648 -5.57
121.1009 C9H13+ 1 121.1012 -2.54
122.0676 C7[13]CH9O+ 1 122.0687 -8.7
123.0796 C8H11O+ 1 123.0804 -6.61
124.084 C7[13]CH11O+ 1 124.0843 -2.76
125.0973 C8H13O+ 1 125.0961 9.53
127.0757 C7H11O2+ 1 127.0754 2.48
128.0611 C10H8+ 1 128.0621 -7.09
129.0696 C10H9+ 1 129.0699 -2.17
131.0852 C10H11+ 1 131.0855 -2.5
132.0889 C9[13]CH11+ 1 132.0894 -4.06
133.1 C10H13+ 1 133.1012 -9.03
135.0794 C9H11O+ 1 135.0804 -7.71
135.1162 C10H15+ 1 135.1168 -4.99
136.0848 C8[13]CH11O+ 1 136.0843 3.27
137.0949 C9H13O+ 1 137.0961 -8.37
138.0979 C8[13]CH13O+ 1 138.1 -15.11
139.1116 C9H15O+ 1 139.1117 -1.28
141.0692 C11H9+ 1 141.0699 -5.1
142.0755 C11H10+ 1 142.0777 -15.22
143.0842 C11H11+ 1 143.0855 -8.99
144.0886 C10[13]CH11+ 1 144.0894 -5.71
145.1002 C11H13+ 1 145.1012 -7.02
146.1043 C10[13]CH13+ 1 146.1051 -5.06
147.0801 C10H11O+ 1 147.0804 -2.17
147.1158 C11H15+ 1 147.1168 -6.86
148.0848 C9[13]CH11O+ 1 148.0843 2.99
148.1189 C10[13]CH15+ 1 148.1207 -12.43
149.0954 C10H13O+ 1 149.0961 -4.86
149.1312 C11H17+ 1 149.1325 -8.37
150.0985 C9[13]CH13O+ 1 150.1 -9.79
150.1355 C10[13]CH17+ 1 150.1364 -6.02
151.111 C10H15O+ 1 151.1117 -4.97
153.0904 C9H13O2+ 1 153.091 -4.13
155.0844 C12H11+ 1 155.0855 -7.46
156.0919 C12H12+ 1 156.0934 -9.42
157.1004 C12H13+ 1 157.1012 -5
158.1049 C11[13]CH13+ 1 158.1051 -0.88
159.1155 C12H15+ 1 159.1168 -8.25
160.1201 C11[13]CH15+ 1 160.1207 -4.24
161.0952 C11H13O+ 1 161.0961 -5.63
161.131 C12H17+ 1 161.1325 -8.9
162.1007 C10[13]CH13O+ 1 162.1 4.06
162.1343 C11[13]CH17+ 1 162.1364 -12.85
163.111 C11H15O+ 1 163.1117 -4.31
163.1468 C12H19+ 1 163.1481 -8.4
164.1135 C10[13]CH15O+ 1 164.1156 -12.96
165.1266 C11H17O+ 1 165.1274 -4.87
167.0839 C13H11+ 1 167.0855 -9.48
168.0911 C13H12+ 1 168.0934 -13.65
169.0996 C13H13+ 1 169.1012 -9.34
170.1038 C12[13]CH13+ 1 170.1051 -7.26
171.1156 C13H15+ 1 171.1168 -7.1
172.1204 C12[13]CH15+ 1 172.1207 -1.77
173.0947 C12H13O+ 1 173.0961 -7.79
173.1315 C13H17+ 1 173.1325 -5.63
174.0999 C12H14O+ 1 174.1039 -23.34
174.1342 C12[13]CH17+ 1 174.1364 -12.73
175.1107 C12H15O+ 1 175.1117 -6.18
175.1469 C13H19+ 1 175.1481 -6.85
176.1141 C11[13]CH15O+ 1 176.1156 -8.57
176.1497 C12[13]CH19+ 1 176.152 -13.17
177.1265 C12H17O+ 1 177.1274 -5.22
178.1301 C11[13]CH17O+ 1 178.1313 -6.63
179.1072 C11H15O2+ 1 179.1067 2.81
179.1417 C12H19O+ 1 179.143 -7.33
181.1007 C14H13+ 1 181.1012 -2.55
182.1045 C14H14+ 1 182.109 -24.82
183.1156 C14H15+ 1 183.1168 -6.84
184.1201 C13[13]CH15+ 1 184.1207 -3.27
185.0958 C13H13O+ 1 185.0961 -1.43
185.1313 C14H17+ 1 185.1325 -6.38
186.1359 C14H18+ 1 186.1403 -23.74
187.11 C13H15O+ 1 187.1117 -9.44
187.1473 C14H19+ 1 187.1481 -4.26
188.1134 C12[13]CH15O+ 1 188.1156 -12.1
188.1513 C13[13]CH19+ 1 188.152 -3.92
189.1261 C13H17O+ 1 189.1274 -6.9
189.1618 C14H21+ 1 189.1638 -10.31
190.1311 C12[13]CH17O+ 1 190.1313 -1.01
190.167 C13[13]CH21+ 1 190.1677 -3.77
191.1424 C13H19O+ 1 191.143 -3.47
192.1436 C12[13]CH19O+ 1 192.1469 -17.66
195.1155 C15H15+ 1 195.1168 -6.97
196.1204 C14[13]CH15+ 1 196.1207 -1.44
197.1317 C15H17+ 1 197.1325 -4.16
198.1376 C14[13]CH17+ 1 198.1364 6.13
199.1118 C14H15O+ 1 199.1117 0.42
199.1472 C15H19+ 1 199.1481 -4.47
200.1509 C14[13]CH19+ 1 200.152 -5.7
201.126 C14H17O+ 1 201.1274 -6.72
201.1626 C15H21+ 1 201.1638 -5.91
202.1287 C13[13]CH17O+ 1 202.1313 -12.73
203.1412 C14H19O+ 1 203.143 -9.13
203.1766 C15H23+ 1 203.1794 -13.78
204.144 C13[13]CH19O+ 1 204.1469 -14.66
205.1578 C14H21O+ 1 205.1587 -4.37
206.1622 C13[13]CH21O+ 1 206.1626 -2.02
207.1164 C16H15+ 1 207.1168 -2.17
209.1317 C16H17+ 1 209.1325 -3.49
210.1376 C15[13]CH17+ 1 210.1364 5.71
211.1475 C16H19+ 1 211.1481 -2.8
212.1522 C15[13]CH19+ 1 212.152 0.84
213.126 C15H17O+ 1 213.1274 -6.33
213.1629 C16H21+ 1 213.1638 -4.07
214.1318 C14[13]CH17O+ 1 214.1313 2.3
214.1671 C15[13]CH21+ 1 214.1677 -2.7
215.1419 C15H19O+ 1 215.143 -5.48
215.1785 C16H23+ 1 215.1794 -4.35
216.1481 C14[13]CH19O+ 1 216.1469 5.26
217.158 C15H21O+ 1 217.1587 -3.31
218.162 C14[13]CH21O+ 1 218.1626 -2.61
219.1356 C14H19O2+ 1 219.138 -10.58
219.1734 C15H23O+ 1 219.1743 -4.27
221.1314 C17H17+ 1 221.1325 -4.65
221.1495 C14H21O2+ 1 221.1536 -18.73
222.1371 C17H18+ 1 222.1403 -14.42
223.1465 C17H19+ 1 223.1481 -7.34
223.1665 C14H23O2+ 1 223.1693 -12.54
224.154 C16[13]CH19+ 1 224.152 8.64
225.1279 C16H17O+ 1 225.1274 2.47
225.1634 C17H21+ 1 225.1638 -1.86
226.1344 C16H18O+ 1 226.1352 -3.49
226.1657 C16[13]CH21+ 1 226.1677 -8.88
227.1418 C16H19O+ 1 227.143 -5.47
227.18 C17H23+ 1 227.1794 2.57
228.1465 C16H20O+ 1 228.1509 -19.35
229.1584 C16H21O+ 1 229.1587 -1.39
229.1938 C17H25+ 1 229.1951 -5.54
230.1611 C15[13]CH21O+ 1 230.1626 -6.33
231.1393 C15H19O2+ 1 231.138 5.86
231.1739 C16H23O+ 1 231.1743 -2.02
232.1789 C15[13]CH23O+ 1 232.1782 2.8
235.1476 C18H19+ 1 235.1481 -2.43
236.1498 C17[13]CH19+ 1 236.152 -9.33
237.1629 C18H21+ 1 237.1638 -3.67
238.1667 C17[13]CH21+ 1 238.1677 -4.05
239.143 C17H19O+ 1 239.143 -0.16
239.1774 C18H23+ 1 239.1794 -8.39
240.1494 C16[13]CH19O+ 1 240.1469 10.22
240.1831 C18H24+ 1 240.1873 -17.13
241.1585 C17H21O+ 1 241.1587 -0.92
242.165 C16[13]CH21O+ 1 242.1626 9.82
243.1357 C16H19O2+ 1 243.138 -9.29
243.1732 C17H23O+ 1 243.1743 -4.73
243.2084 C18H27+ 1 243.2107 -9.59
244.18 C16[13]CH23O+ 1 244.1782 6.99
245.1902 C17H25O+ 1 245.19 0.65
248.1578 C19H20+ 1 248.156 7.34
249.1616 C19H21+ 1 249.1638 -8.74
251.1781 C19H23+ 1 251.1794 -5.29
252.1868 C19H24+ 1 252.1873 -1.68
253.1579 C18H21O+ 1 253.1587 -3.27
253.1947 C19H25+ 1 253.1951 -1.67
254.1624 C17[13]CH21O+ 1 254.1626 -0.63
254.1976 C18[13]CH25+ 1 254.199 -5.4
255.1733 C18H23O+ 1 255.1743 -4.23
255.1985 C17[13]C2H25+ 1 255.2023 -15.14
256.1778 C17[13]CH23O+ 1 256.1782 -1.55
257.154 C17H21O2+ 1 257.1536 1.49
257.1892 C18H25O+ 1 257.19 -3.07
259.1686 C17H23O2+ 1 259.1693 -2.69
262.1717 C20H22+ 1 262.1716 0.27
267.175 C19H23O+ 1 267.1743 2.31
267.2108 C20H27+ 1 267.2107 0.26
268.2121 C19[13]CH27+ 1 268.2146 -9.3
269.1896 C19H25O+ 1 269.19 -1.31
270.1968 C19H26O+ 1 270.1978 -3.92
271.2052 C19H27O+ 1 271.2056 -1.7
272.2083 C18[13]CH27O+ 1 272.2095 -4.48
273.1842 C18H25O2+ 1 273.1849 -2.55
273.2116 C17[13]C2H27O+ 1 273.2129 -4.62
274.187 C18H26O2+ 1 274.1927 -20.86
277.1937 C21H25+ 1 277.1951 -5.13
278.199 C20[13]CH25+ 1 278.199 -0.01
280.1838 C20H24O+ 1 280.1822 5.98
285.1839 C19H25O2+ 1 285.1849 -3.55
285.2192 C20H29O+ 1 285.2213 -7.19
287.2005 C19H27O2+ 1 287.2006 -0.15
288.207 C19H28O2+ 1 288.2084 -4.64
289.2145 C19H29O2+ 1 289.2162 -5.88
290.2186 C18[13]CH29O2+ 1 290.2201 -5.03
295.2059 C21H27O+ 1 295.2056 0.72
296.208 C20[13]CH27O+ 1 296.2095 -5.19
297.2117 C19[13]C2H27O+ 1 297.2129 -3.93
313.2157 C21H29O2+ 1 313.2162 -1.7
314.2201 C20[13]CH29O2+ 1 314.2201 -0.05
315.2227 C19[13]C2H29O2+ 1 315.2235 -2.5
331.2268 C21H31O3+ 1 331.2268 0.09
332.2304 C20[13]CH31O3+ 1 332.2307 -0.68
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
109.0653 1076 52
117.0691 696 34
119.085 4196 205
120.0882 572 27
121.0641 3248 158
121.1009 1948 95
122.0676 316 15
123.0796 12620 617
124.084 1128 55
125.0973 380 18
127.0757 548 26
128.0611 584 28
129.0696 1076 52
131.0852 5112 250
132.0889 744 36
133.1 6888 336
135.0794 2852 139
135.1162 3432 167
136.0848 420 20
137.0949 7412 362
138.0979 660 32
139.1116 516 25
141.0692 732 35
142.0755 672 32
143.0842 4128 201
144.0886 836 40
145.1002 14480 708
146.1043 1968 96
147.0801 1724 84
147.1158 8768 428
148.0848 332 16
148.1189 1280 62
149.0954 4472 218
149.1312 2328 113
150.0985 836 40
150.1355 388 18
151.111 1844 90
153.0904 420 20
155.0844 1508 73
156.0919 560 27
157.1004 6556 320
158.1049 1304 63
159.1155 12508 611
160.1201 2608 127
161.0952 2508 122
161.131 7776 380
162.1007 416 20
162.1343 1328 64
163.111 14208 694
163.1468 2364 115
164.1135 1484 72
165.1266 956 46
167.0839 588 28
168.0911 312 15
169.0996 4300 210
170.1038 816 39
171.1156 10320 504
172.1204 1936 94
173.0947 1280 62
173.1315 10164 497
174.0999 356 17
174.1342 940 45
175.1107 5280 258
175.1469 10072 492
176.1141 856 41
176.1497 1696 82
177.1265 10904 533
178.1301 1628 79
179.1072 460 22
179.1417 472 23
181.1007 1488 72
182.1045 472 23
183.1156 4392 214
184.1201 1148 56
185.0958 540 26
185.1313 8172 399
186.1359 2064 100
187.11 2580 126
187.1473 8100 396
188.1134 600 29
188.1513 1256 61
189.1261 5716 279
189.1618 2876 140
190.1311 1284 62
190.167 480 23
191.1424 2520 123
192.1436 312 15
195.1155 2744 134
196.1204 612 29
197.1317 6128 299
198.1376 1540 75
199.1118 1032 50
199.1472 10104 494
200.1509 1644 80
201.126 2656 129
201.1626 2136 104
202.1287 376 18
203.1412 5388 263
203.1766 568 27
204.144 988 48
205.1578 6028 294
206.1622 1248 61
207.1164 876 42
209.1317 2224 108
210.1376 636 31
211.1475 6828 333
212.1522 1456 71
213.126 2132 104
213.1629 8100 396
214.1318 380 18
214.1671 1520 74
215.1419 2968 145
215.1785 796 38
216.1481 840 41
217.158 6836 334
218.162 944 46
219.1356 372 18
219.1734 392 19
221.1314 1348 65
221.1495 336 16
222.1371 868 42
223.1465 1520 74
223.1665 308 15
224.154 504 24
225.1279 1048 51
225.1634 3440 168
226.1344 360 17
226.1657 936 45
227.1418 1340 65
227.18 2516 123
228.1465 408 19
229.1584 4140 202
229.1938 480 23
230.1611 824 40
231.1393 484 23
231.1739 2344 114
232.1789 632 30
235.1476 1452 71
236.1498 364 17
237.1629 5884 287
238.1667 1264 61
239.143 1916 93
239.1774 908 44
240.1494 512 25
240.1831 404 19
241.1585 2528 123
242.165 588 28
243.1357 516 25
243.1732 2820 137
243.2084 304 14
244.18 468 22
245.1902 1416 69
248.1578 420 20
249.1616 1016 49
251.1781 3148 153
252.1868 2404 117
253.1579 1628 79
253.1947 20424 999
254.1624 352 17
254.1976 4676 228
255.1733 7372 360
255.1985 440 21
256.1778 1588 77
257.154 352 17
257.1892 656 32
259.1686 2340 114
262.1717 304 14
267.175 1116 54
267.2108 1536 75
268.2121 316 15
269.1896 5288 258
270.1968 4760 232
271.2052 19400 948
272.2083 4196 205
273.1842 984 48
273.2116 356 17
274.187 404 19
277.1937 3684 180
278.199 1136 55
280.1838 460 22
285.1839 424 20
285.2192 944 46
287.2005 1104 54
288.207 500 24
289.2145 2288 111
290.2186 572 27
295.2059 14468 707
296.208 3528 172
297.2117 492 24
313.2157 16388 801
314.2201 3812 186
315.2227 620 30
331.2268 17056 834
332.2304 5128 250
//
