ACCESSION: MSBNK-Athens_Univ-AU239705
RECORD_TITLE: 17alpha-Hydroxyprogesterone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.989 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$FOCUSED_ION: BASE_PEAK 331.2267
MS$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: splash10-059t-0900000000-981f82a68ce577c7f62f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0638 C7H9O+ 1 109.0648 -8.97
115.054 C9H7+ 1 115.0542 -1.56
116.0621 C9H8+ 1 116.0621 0.44
117.0687 C9H9+ 1 117.0699 -10.14
119.0851 C9H11+ 1 119.0855 -3.46
121.0639 C8H9O+ 1 121.0648 -7.34
121.1007 C9H13+ 1 121.1012 -3.55
122.0698 C8H10O+ 1 122.0726 -23.08
123.0797 C8H11O+ 1 123.0804 -6.04
124.0833 C7[13]CH11O+ 1 124.0843 -8.44
127.0527 C10H7+ 1 127.0542 -11.88
128.0607 C10H8+ 1 128.0621 -10.51
129.0682 C10H9+ 1 129.0699 -12.93
130.0771 C10H10+ 1 130.0777 -4.24
131.0845 C10H11+ 1 131.0855 -8.19
132.0882 C9[13]CH11+ 1 132.0894 -9.68
133.064 C9H9O+ 1 133.0648 -5.8
133.0999 C10H13+ 1 133.1012 -9.41
135.0797 C9H11O+ 1 135.0804 -5.79
135.116 C10H15+ 1 135.1168 -6.36
137.0953 C9H13O+ 1 137.0961 -5.99
141.0688 C11H9+ 1 141.0699 -7.36
142.0765 C11H10+ 1 142.0777 -8.65
143.084 C11H11+ 1 143.0855 -10.89
144.0912 C11H12+ 1 144.0934 -14.88
145.0998 C11H13+ 1 145.1012 -9.38
146.0697 C10H10O+ 1 146.0726 -20.13
146.1044 C10[13]CH13+ 1 146.1051 -4.4
147.0798 C10H11O+ 1 147.0804 -4.26
147.1158 C11H15+ 1 147.1168 -6.69
148.0872 C10H12O+ 1 148.0883 -7.13
148.1191 C10[13]CH15+ 1 148.1207 -11.02
149.0952 C10H13O+ 1 149.0961 -6.01
149.1304 C11H17+ 1 149.1325 -13.72
151.1099 C10H15O+ 1 151.1117 -11.95
152.0595 C12H8+ 1 152.0621 -16.49
153.0681 C12H9+ 1 153.0699 -11.91
154.0753 C12H10+ 1 154.0777 -15.63
155.0844 C12H11+ 1 155.0855 -7.34
156.0917 C12H12+ 1 156.0934 -10.65
157.0998 C12H13+ 1 157.1012 -8.83
158.1075 C11[13]CH13+ 1 158.1051 15.01
159.0805 C11H11O+ 1 159.0804 0.07
159.1153 C12H15+ 1 159.1168 -9.43
160.1212 C11[13]CH15+ 1 160.1207 3.09
161.0946 C11H13O+ 1 161.0961 -9.29
161.1316 C12H17+ 1 161.1325 -5.6
162.1024 C11H14O+ 1 162.1039 -9.19
162.1351 C11[13]CH17+ 1 162.1364 -7.8
163.1108 C11H15O+ 1 163.1117 -5.77
163.1474 C12H19+ 1 163.1481 -4.53
164.1132 C10[13]CH15O+ 1 164.1156 -14.98
165.069 C13H9+ 1 165.0699 -5.18
166.0747 C13H10+ 1 166.0777 -18.04
167.0837 C13H11+ 1 167.0855 -11.2
168.0916 C13H12+ 1 168.0934 -10.52
169.0997 C13H13+ 1 169.1012 -9.01
170.1061 C13H14+ 1 170.109 -16.84
171.0805 C12H11O+ 1 171.0804 0.52
171.1152 C13H15+ 1 171.1168 -9.25
172.1233 C13H16+ 1 172.1247 -7.74
173.0955 C12H13O+ 1 173.0961 -3.68
173.1312 C13H17+ 1 173.1325 -7.61
174.1067 C12H14O+ 1 174.1039 15.74
174.137 C12[13]CH17+ 1 174.1364 3.37
175.1112 C12H15O+ 1 175.1117 -2.86
175.148 C13H19+ 1 175.1481 -0.89
177.127 C12H17O+ 1 177.1274 -2.49
179.085 C14H11+ 1 179.0855 -2.8
180.0937 C14H12+ 1 180.0934 2.05
181.101 C14H13+ 1 181.1012 -0.84
182.1082 C14H14+ 1 182.109 -4.3
183.1156 C14H15+ 1 183.1168 -6.61
184.1212 C13[13]CH15+ 1 184.1207 2.41
185.1312 C14H17+ 1 185.1325 -6.8
186.1356 C13[13]CH17+ 1 186.1364 -3.95
187.11 C13H15O+ 1 187.1117 -9.55
187.1468 C14H19+ 1 187.1481 -7.19
189.1256 C13H17O+ 1 189.1274 -9.25
191.0826 C15H11+ 1 191.0855 -15.51
192.0899 C15H12+ 1 192.0934 -18.06
193.1007 C15H13+ 1 193.1012 -2.37
194.1082 C15H14+ 1 194.109 -4.35
195.115 C15H15+ 1 195.1168 -9.11
196.1222 C15H16+ 1 196.1247 -12.66
197.1312 C15H17+ 1 197.1325 -6.42
198.1377 C15H18+ 1 198.1403 -12.88
199.1089 C14H15O+ 1 199.1117 -14.37
199.147 C15H19+ 1 199.1481 -5.53
200.1545 C15H20+ 1 200.156 -7.11
201.1263 C14H17O+ 1 201.1274 -5.21
206.1075 C16H14+ 1 206.109 -7.09
207.1171 C16H15+ 1 207.1168 1.37
208.1237 C16H16+ 1 208.1247 -4.36
209.1316 C16H17+ 1 209.1325 -4.19
210.1399 C16H18+ 1 210.1403 -1.83
211.1468 C16H19+ 1 211.1481 -6.35
213.1249 C15H17O+ 1 213.1274 -11.88
213.1625 C16H21+ 1 213.1638 -6.16
215.1436 C15H19O+ 1 215.143 2.42
221.132 C17H17+ 1 221.1325 -2.06
222.1387 C17H18+ 1 222.1403 -7.37
223.1481 C17H19+ 1 223.1481 -0.28
224.1533 C17H20+ 1 224.156 -11.78
225.1633 C17H21+ 1 225.1638 -2.32
226.1681 C17H22+ 1 226.1716 -15.28
227.1408 C16H19O+ 1 227.143 -9.94
235.1463 C18H19+ 1 235.1481 -7.61
236.1549 C18H20+ 1 236.156 -4.64
237.1628 C18H21+ 1 237.1638 -4.22
238.1661 C18H22+ 1 238.1716 -22.91
251.1772 C19H23+ 1 251.1794 -8.97
252.1862 C19H24+ 1 252.1873 -4.06
253.1947 C19H25+ 1 253.1951 -1.54
255.174 C18H23O+ 1 255.1743 -1.42
256.1785 C18H24O+ 1 256.1822 -14.15
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
109.0638 368 31
115.054 1384 116
116.0621 408 34
117.0687 2240 189
119.0851 5016 423
121.0639 1624 137
121.1007 1408 118
122.0698 668 56
123.0797 8592 725
124.0833 688 58
127.0527 352 29
128.0607 3488 294
129.0682 5424 457
130.0771 1976 166
131.0845 6404 540
132.0882 968 81
133.064 776 65
133.0999 4344 366
135.0797 1264 106
135.116 844 71
137.0953 1488 125
141.0688 2812 237
142.0765 3568 301
143.084 6152 519
144.0912 2228 188
145.0998 11836 999
146.0697 576 48
146.1044 1096 92
147.0798 1632 137
147.1158 5148 434
148.0872 1176 99
148.1191 692 58
149.0952 1880 158
149.1304 688 58
151.1099 348 29
152.0595 324 27
153.0681 1136 95
154.0753 1104 93
155.0844 3384 285
156.0917 4012 338
157.0998 5060 427
158.1075 828 69
159.0805 684 57
159.1153 5624 474
160.1212 916 77
161.0946 1236 104
161.1316 2004 169
162.1024 484 40
162.1351 404 34
163.1108 2928 247
163.1474 348 29
164.1132 428 36
165.069 808 68
166.0747 420 35
167.0837 1428 120
168.0916 1232 103
169.0997 3752 316
170.1061 1700 143
171.0805 376 31
171.1152 3808 321
172.1233 968 81
173.0955 628 53
173.1312 2664 224
174.1067 300 25
174.137 460 38
175.1112 1228 103
175.148 1468 123
177.127 856 72
179.085 860 72
180.0937 748 63
181.101 1972 166
182.1082 1516 127
183.1156 3780 319
184.1212 796 67
185.1312 2428 204
186.1356 428 36
187.11 484 40
187.1468 932 78
189.1256 664 56
191.0826 324 27
192.0899 360 30
193.1007 740 62
194.1082 676 57
195.115 1772 149
196.1222 840 70
197.1312 2712 228
198.1377 768 64
199.1089 396 33
199.147 1588 134
200.1545 624 52
201.1263 496 41
206.1075 328 27
207.1171 1076 90
208.1237 344 29
209.1316 1368 115
210.1399 560 47
211.1468 1336 112
213.1249 528 44
213.1625 1736 146
215.1436 384 32
221.132 328 27
222.1387 312 26
223.1481 836 70
224.1533 604 50
225.1633 720 60
226.1681 308 25
227.1408 344 29
235.1463 308 25
236.1549 332 28
237.1628 1256 106
238.1661 636 53
251.1772 320 27
252.1862 384 32
253.1947 588 49
255.174 524 44
256.1785 356 30
//
