ACCESSION: MSBNK-Athens_Univ-AU239706
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; CE: Ramp 22.2-33.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.2-33.3 eV
AC$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 10.001 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$FOCUSED_ION: BASE_PEAK 331.2266
MS$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: splash10-001i-2978000000-ef07cc7366a42838590d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0537 C4H7+ 1 55.0542 -9.17
67.0537 C5H7+ 1 67.0542 -7.32
69.0694 C5H9+ 1 69.0699 -6.28
79.0538 C6H7+ 1 79.0542 -4.93
81.0691 C6H9+ 1 81.0699 -9.05
83.049 C5H7O+ 1 83.0491 -1.95
85.0639 C5H9O+ 1 85.0648 -10.14
87.0443 C4H7O2+ 1 87.0441 3.35
93.0704 C7H9+ 1 93.0699 5.9
95.0856 C7H11+ 1 95.0855 0.77
97.0656 C6H9O+ 1 97.0648 7.95
98.0685 C5[13]CH9O+ 1 98.0687 -2.2
105.0703 C8H9+ 1 105.0699 4.3
107.0869 C8H11+ 1 107.0855 13.04
109.0661 C7H9O+ 1 109.0648 11.78
110.0693 C6[13]CH9O+ 1 110.0687 5.05
119.0845 C9H11+ 1 119.0855 -8.33
121.0643 C8H9O+ 1 121.0648 -4.45
121.1005 C9H13+ 1 121.1012 -5.18
123.0801 C8H11O+ 1 123.0804 -2.94
124.0826 C7[13]CH11O+ 1 124.0843 -14.27
131.0845 C10H11+ 1 131.0855 -8.16
133.0999 C10H13+ 1 133.1012 -9.22
134.1047 C9[13]CH13+ 1 134.1051 -3.15
135.0802 C9H11O+ 1 135.0804 -1.92
135.1157 C10H15+ 1 135.1168 -8.59
137.0952 C9H13O+ 1 137.0961 -6.48
139.1106 C9H15O+ 1 139.1117 -8.17
143.0847 C11H11+ 1 143.0855 -5.86
145.1002 C11H13+ 1 145.1012 -6.76
146.1028 C10[13]CH13+ 1 146.1051 -15.8
147.0793 C10H11O+ 1 147.0804 -7.66
147.1156 C11H15+ 1 147.1168 -8.53
148.1193 C10[13]CH15+ 1 148.1207 -9.77
149.095 C10H13O+ 1 149.0961 -7.29
149.1312 C11H17+ 1 149.1325 -8.58
151.1107 C10H15O+ 1 151.1117 -6.94
155.0836 C12H11+ 1 155.0855 -12.22
157.1001 C12H13+ 1 157.1012 -6.58
158.1045 C11[13]CH13+ 1 158.1051 -3.78
159.1153 C12H15+ 1 159.1168 -9.88
160.1193 C11[13]CH15+ 1 160.1207 -9.15
161.0951 C11H13O+ 1 161.0961 -6.45
161.1313 C12H17+ 1 161.1325 -7.47
162.1334 C11[13]CH17+ 1 162.1364 -18.09
163.1106 C11H15O+ 1 163.1117 -6.86
163.1463 C12H19+ 1 163.1481 -11.48
164.114 C10[13]CH15O+ 1 164.1156 -10.06
169.0998 C13H13+ 1 169.1012 -7.99
170.105 C12[13]CH13+ 1 170.1051 -0.53
171.1162 C13H15+ 1 171.1168 -3.76
172.119 C12[13]CH15+ 1 172.1207 -9.92
173.0953 C12H13O+ 1 173.0961 -4.3
173.1316 C13H17+ 1 173.1325 -5.23
174.1346 C12[13]CH17+ 1 174.1364 -10.04
175.1113 C12H15O+ 1 175.1117 -2.79
175.147 C13H19+ 1 175.1481 -6.35
177.1264 C12H17O+ 1 177.1274 -5.69
178.1299 C11[13]CH17O+ 1 178.1313 -7.73
181.1 C14H13+ 1 181.1012 -6.37
183.1161 C14H15+ 1 183.1168 -4.08
185.1309 C14H17+ 1 185.1325 -8.35
186.1347 C13[13]CH17+ 1 186.1364 -9.27
187.1099 C13H15O+ 1 187.1117 -9.85
187.1473 C14H19+ 1 187.1481 -4.62
188.1503 C13[13]CH19+ 1 188.152 -8.98
189.1263 C13H17O+ 1 189.1274 -5.69
189.1635 C14H21+ 1 189.1638 -1.72
190.1297 C12[13]CH17O+ 1 190.1313 -8.24
191.1415 C13H19O+ 1 191.143 -8.05
195.1153 C15H15+ 1 195.1168 -8.02
197.1306 C15H17+ 1 197.1325 -9.64
198.1375 C14[13]CH17+ 1 198.1364 5.83
199.1471 C15H19+ 1 199.1481 -5.05
200.1512 C14[13]CH19+ 1 200.152 -4.29
201.1263 C14H17O+ 1 201.1274 -5.54
201.1623 C15H21+ 1 201.1638 -7.38
203.1419 C14H19O+ 1 203.143 -5.85
204.1451 C13[13]CH19O+ 1 204.1469 -8.97
205.1575 C14H21O+ 1 205.1587 -5.79
206.1609 C13[13]CH21O+ 1 206.1626 -8.15
209.1305 C16H17+ 1 209.1325 -9.27
211.1472 C16H19+ 1 211.1481 -4.44
212.1522 C15[13]CH19+ 1 212.152 0.78
213.126 C15H17O+ 1 213.1274 -6.45
213.1636 C16H21+ 1 213.1638 -0.75
214.1658 C15[13]CH21+ 1 214.1677 -8.94
215.1413 C15H19O+ 1 215.143 -8.16
216.147 C15H20O+ 1 216.1509 -18.11
217.1577 C15H21O+ 1 217.1587 -4.77
218.1615 C14[13]CH21O+ 1 218.1626 -4.99
221.1311 C17H17+ 1 221.1325 -6.32
223.1474 C17H19+ 1 223.1481 -3.46
225.1268 C16H17O+ 1 225.1274 -2.78
225.1625 C17H21+ 1 225.1638 -5.85
226.1654 C16[13]CH21+ 1 226.1677 -10.28
227.1428 C16H19O+ 1 227.143 -1.07
227.1791 C17H23+ 1 227.1794 -1.45
229.1579 C16H21O+ 1 229.1587 -3.35
231.173 C16H23O+ 1 231.1743 -5.76
232.1759 C15[13]CH23O+ 1 232.1782 -10.27
235.1464 C18H19+ 1 235.1481 -7.43
237.1624 C18H21+ 1 237.1638 -5.66
238.1671 C17[13]CH21+ 1 238.1677 -2.37
239.1418 C17H19O+ 1 239.143 -5.23
239.1767 C18H23+ 1 239.1794 -11.28
241.1586 C17H21O+ 1 241.1587 -0.54
242.1604 C16[13]CH21O+ 1 242.1626 -9.07
243.1732 C17H23O+ 1 243.1743 -4.88
245.1891 C17H25O+ 1 245.19 -3.47
251.1794 C19H23+ 1 251.1794 -0.12
252.1858 C19H24+ 1 252.1873 -5.59
253.1578 C18H21O+ 1 253.1587 -3.45
253.195 C19H25+ 1 253.1951 -0.21
254.1982 C18[13]CH25+ 1 254.199 -3.03
255.1735 C18H23O+ 1 255.1743 -3.4
256.1773 C17[13]CH23O+ 1 256.1782 -3.76
257.1882 C18H25O+ 1 257.19 -7.01
259.1679 C17H23O2+ 1 259.1693 -5.41
267.21 C20H27+ 1 267.2107 -2.72
269.1891 C19H25O+ 1 269.19 -3.32
270.1968 C19H26O+ 1 270.1978 -3.75
271.2057 C19H27O+ 1 271.2056 0.24
272.2083 C18[13]CH27O+ 1 272.2095 -4.67
273.1846 C18H25O2+ 1 273.1849 -0.95
277.1952 C21H25+ 1 277.1951 0.32
278.1974 C20[13]CH25+ 1 278.199 -5.7
285.2206 C20H29O+ 1 285.2213 -2.49
287.2003 C19H27O2+ 1 287.2006 -0.73
289.2154 C19H29O2+ 1 289.2162 -2.85
295.2056 C21H27O+ 1 295.2056 -0.06
296.2092 C20[13]CH27O+ 1 296.2095 -1.3
297.2153 C19[13]C2H27O+ 1 297.2129 7.91
313.2165 C21H29O2+ 1 313.2162 1.01
314.2196 C20[13]CH29O2+ 1 314.2201 -1.69
315.2229 C19[13]C2H29O2+ 1 315.2235 -1.71
331.227 C21H31O3+ 1 331.2268 0.76
332.2305 C20[13]CH31O3+ 1 332.2307 -0.43
333.233 C19[13]C2H31O3+ 1 333.234 -3.04
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
55.0537 740 5
67.0537 1260 9
69.0694 880 6
79.0538 2356 17
81.0691 3692 27
83.049 7032 52
85.0639 1032 7
87.0443 744 5
93.0704 2240 16
95.0856 3372 24
97.0656 48308 357
98.0685 4068 30
105.0703 992 7
107.0869 1072 7
109.0661 26948 199
110.0693 2684 19
119.0845 3032 22
121.0643 2452 18
121.1005 2528 18
123.0801 11912 88
124.0826 760 5
131.0845 3004 22
133.0999 4700 34
134.1047 724 5
135.0802 1772 13
135.1157 2304 17
137.0952 5960 44
139.1106 696 5
143.0847 2776 20
145.1002 12964 96
146.1028 1480 10
147.0793 1384 10
147.1156 6552 48
148.1193 988 7
149.095 3424 25
149.1312 1844 13
151.1107 1420 10
155.0836 1740 12
157.1001 5208 38
158.1045 864 6
159.1153 10372 76
160.1193 1524 11
161.0951 2764 20
161.1313 5764 42
162.1334 784 5
163.1106 13816 102
163.1463 1256 9
164.114 1548 11
169.0998 3704 27
170.105 744 5
171.1162 7580 56
172.119 1268 9
173.0953 1108 8
173.1316 8096 59
174.1346 1208 8
175.1113 5100 37
175.147 7460 55
177.1264 9136 67
178.1299 1176 8
181.1 868 6
183.1161 3312 24
185.1309 6144 45
186.1347 884 6
187.1099 1944 14
187.1473 5776 42
188.1503 900 6
189.1263 5036 37
189.1635 1856 13
190.1297 1092 8
191.1415 2708 20
195.1153 1400 10
197.1306 4616 34
198.1375 944 6
199.1471 5912 43
200.1512 1396 10
201.1263 2136 15
201.1623 2124 15
203.1419 5196 38
204.1451 764 5
205.1575 7940 58
206.1609 1000 7
209.1305 2444 18
211.1472 5772 42
212.1522 1476 10
213.126 1644 12
213.1636 6304 46
214.1658 1060 7
215.1413 2268 16
216.147 688 5
217.1577 6592 48
218.1615 1520 11
221.1311 796 5
223.1474 1320 9
225.1268 932 6
225.1625 2832 20
226.1654 720 5
227.1428 1104 8
227.1791 1768 13
229.1579 3072 22
231.173 4060 30
232.1759 880 6
235.1464 1160 8
237.1624 5492 40
238.1671 868 6
239.1418 1584 11
239.1767 716 5
241.1586 2588 19
242.1604 764 5
243.1732 2376 17
245.1891 1852 13
251.1794 2304 17
252.1858 1780 13
253.1578 1420 10
253.195 20536 152
254.1982 3720 27
255.1735 6380 47
256.1773 1032 7
257.1882 1056 7
259.1679 3112 23
267.21 1492 11
269.1891 5112 37
270.1968 3056 22
271.2057 28136 208
272.2083 5012 37
273.1846 1268 9
277.1952 3804 28
278.1974 1200 8
285.2206 1616 11
287.2003 2152 15
289.2154 3692 27
295.2056 21244 157
296.2092 4736 35
297.2153 720 5
313.2165 40936 303
314.2196 9880 73
315.2229 1264 9
331.227 134832 999
332.2305 34424 255
333.233 3820 28
//
