ACCESSION: MSBNK-Athens_Univ-AU281504
RECORD_TITLE: 11-Ketotestosterone; 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 2815
CH$NAME: 11-Ketotestosterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H26O3
CH$EXACT_MASS: 302.1881947
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1
CH$LINK: CAS
564-35-2
CH$LINK: CHEBI
34133
CH$LINK: KEGG
C14256
CH$LINK: PUBCHEM
CID:5282365
CH$LINK: INCHIKEY
WTPMRQZHJLJSBO-XQALERBDSA-N
CH$LINK: CHEMSPIDER
4445528
CH$LINK: COMPTOX
DTXSID8036499
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 7.887 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$FOCUSED_ION: BASE_PEAK 303.1946
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
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: splash10-05fv-0930000000-fbdf9d68d5a0207240ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -3.85
116.0609 C9H8+ 1 116.0621 -10.29
117.0693 C9H9+ 1 117.0699 -4.94
118.0739 C8[13]CH9+ 1 118.0738 0.84
119.0845 C9H11+ 1 119.0855 -8.75
120.0871 C8[13]CH11+ 1 120.0894 -19.61
121.0639 C8H9O+ 1 121.0648 -7.24
121.1007 C9H13+ 1 121.1012 -3.81
122.0674 C7[13]CH9O+ 1 122.0687 -10.6
123.0798 C8H11O+ 1 123.0804 -5.37
124.0827 C7[13]CH11O+ 1 124.0843 -13.18
127.0511 C10H7+ 1 127.0542 -24.46
128.0608 C10H8+ 1 128.0621 -10.15
129.0685 C10H9+ 1 129.0699 -10.6
130.0752 C10H10+ 1 130.0777 -18.89
131.0842 C10H11+ 1 131.0855 -10.37
132.0554 C9H8O+ 1 132.057 -12.19
132.0877 C9[13]CH11+ 1 132.0894 -12.99
133.0631 C9H9O+ 1 133.0648 -12.88
133.0998 C10H13+ 1 133.1012 -10.41
134.0696 C9H10O+ 1 134.0726 -22.7
134.1031 C9[13]CH13+ 1 134.1051 -14.72
135.0797 C9H11O+ 1 135.0804 -5.25
135.1153 C10H15+ 1 135.1168 -11.6
136.0828 C8[13]CH11O+ 1 136.0843 -11.33
137.0571 C8H9O2+ 1 137.0597 -19.27
137.0947 C9H13O+ 1 137.0961 -10.29
139.0745 C8H11O2+ 1 139.0754 -5.89
141.0686 C11H9+ 1 141.0699 -8.92
142.0755 C11H10+ 1 142.0777 -15.54
143.0837 C11H11+ 1 143.0855 -13.05
144.0556 C10H8O+ 1 144.057 -9.15
144.0912 C11H12+ 1 144.0934 -15.26
145.0636 C10H9O+ 1 145.0648 -8.11
145.0998 C11H13+ 1 145.1012 -9.75
146.0704 C10H10O+ 1 146.0726 -15.47
146.1035 C10[13]CH13+ 1 146.1051 -11.1
147.0789 C10H11O+ 1 147.0804 -10.46
147.1157 C11H15+ 1 147.1168 -7.61
148.085 C10H12O+ 1 148.0883 -22
148.1202 C10[13]CH15+ 1 148.1207 -3.45
149.095 C10H13O+ 1 149.0961 -7.63
149.13 C11H17+ 1 149.1325 -16.28
151.1096 C10H15O+ 1 151.1117 -13.99
152.0606 C12H8+ 1 152.0621 -9.29
153.0681 C12H9+ 1 153.0699 -11.4
154.0756 C12H10+ 1 154.0777 -13.86
155.0844 C12H11+ 1 155.0855 -7.42
156.0908 C12H12+ 1 156.0934 -16.64
157.0629 C11H9O+ 1 157.0648 -12.34
157.0996 C12H13+ 1 157.1012 -10.09
158.0712 C11H10O+ 1 158.0726 -8.78
158.1047 C11[13]CH13+ 1 158.1051 -2.63
159.0788 C11H11O+ 1 159.0804 -10.02
159.1158 C12H15+ 1 159.1168 -6.56
160.1202 C11[13]CH15+ 1 160.1207 -3.06
161.0949 C11H13O+ 1 161.0961 -7.56
161.1308 C12H17+ 1 161.1325 -10.6
162.1014 C11H14O+ 1 162.1039 -15.78
162.1338 C11[13]CH17+ 1 162.1364 -15.73
163.1101 C11H15O+ 1 163.1117 -9.78
164.113 C10[13]CH15O+ 1 164.1156 -16.12
165.0684 C13H9+ 1 165.0699 -9.14
165.0929 C10H13O2+ 1 165.091 11.18
166.0748 C13H10+ 1 166.0777 -17.7
167.0837 C13H11+ 1 167.0855 -10.81
167.1047 C10H15O2+ 1 167.1067 -11.73
168.0916 C13H12+ 1 168.0934 -10.36
169.0999 C13H13+ 1 169.1012 -7.74
170.0717 C12H10O+ 1 170.0726 -5.53
170.1055 C13H14+ 1 170.109 -20.58
171.0794 C12H11O+ 1 171.0804 -6.25
171.115 C13H15+ 1 171.1168 -10.96
172.0854 C12H12O+ 1 172.0883 -16.43
172.1197 C12[13]CH15+ 1 172.1207 -5.91
173.0946 C12H13O+ 1 173.0961 -8.41
173.1314 C13H17+ 1 173.1325 -6.23
174.1023 C12H14O+ 1 174.1039 -9.19
174.1366 C13H18+ 1 174.1403 -21.53
175.1091 C12H15O+ 1 175.1117 -15
175.1455 C13H19+ 1 175.1481 -14.91
177.0874 C11H13O2+ 1 177.091 -20.14
177.1261 C12H17O+ 1 177.1274 -7.57
178.0762 C14H10+ 1 178.0777 -8.37
178.1295 C11[13]CH17O+ 1 178.1313 -10.29
179.0848 C14H11+ 1 179.0855 -3.83
179.1044 C11H15O2+ 1 179.1067 -12.69
180.0912 C14H12+ 1 180.0934 -11.67
181.1002 C14H13+ 1 181.1012 -5.63
182.106 C14H14+ 1 182.109 -16.45
183.0793 C13H11O+ 1 183.0804 -6.25
183.1155 C14H15+ 1 183.1168 -7.47
184.0862 C13H12O+ 1 184.0883 -11.24
184.1201 C13[13]CH15+ 1 184.1207 -3.57
185.0946 C13H13O+ 1 185.0961 -8.05
185.131 C14H17+ 1 185.1325 -8.1
186.1014 C13H14O+ 1 186.1039 -13.3
186.136 C14H18+ 1 186.1403 -22.98
187.1103 C13H15O+ 1 187.1117 -7.77
187.1456 C14H19+ 1 187.1481 -13.4
188.1163 C13H16O+ 1 188.1196 -17.43
189.1257 C13H17O+ 1 189.1274 -8.93
190.1301 C12[13]CH17O+ 1 190.1313 -6.36
192.0917 C15H12+ 1 192.0934 -8.77
193.0991 C15H13+ 1 193.1012 -10.57
194.1055 C15H14+ 1 194.109 -18.16
195.0792 C14H11O+ 1 195.0804 -6.11
195.1155 C15H15+ 1 195.1168 -6.98
196.0866 C14H12O+ 1 196.0883 -8.4
196.1204 C15H16+ 1 196.1247 -21.52
197.094 C14H13O+ 1 197.0961 -10.54
197.1312 C15H17+ 1 197.1325 -6.71
198.1026 C14H14O+ 1 198.1039 -6.54
198.1362 C14[13]CH17+ 1 198.1364 -0.96
199.1094 C14H15O+ 1 199.1117 -11.74
199.1466 C15H19+ 1 199.1481 -7.42
200.1148 C14H16O+ 1 200.1196 -23.88
200.1497 C14[13]CH19+ 1 200.152 -11.58
201.1262 C14H17O+ 1 201.1274 -6
201.1621 C15H21+ 1 201.1638 -8.3
202.1314 C14H18O+ 1 202.1352 -18.87
203.1064 C13H15O2+ 1 203.1067 -1.44
203.1412 C14H19O+ 1 203.143 -8.85
204.1454 C13[13]CH19O+ 1 204.1469 -7.48
205.0994 C16H13+ 1 205.1012 -8.73
206.1081 C16H14+ 1 206.109 -4.28
207.1143 C16H15+ 1 207.1168 -12.37
208.1229 C16H16+ 1 208.1247 -8.58
209.0946 C15H13O+ 1 209.0961 -7.28
209.1315 C16H17+ 1 209.1325 -4.74
210.1028 C15H14O+ 1 210.1039 -5.43
210.1362 C16H18+ 1 210.1403 -19.4
211.1095 C15H15O+ 1 211.1117 -10.72
211.1459 C16H19+ 1 211.1481 -10.48
212.1165 C15H16O+ 1 212.1196 -14.61
213.1256 C15H17O+ 1 213.1274 -8.45
213.1621 C16H21+ 1 213.1638 -7.7
214.1312 C15H18O+ 1 214.1352 -18.83
214.1673 C15[13]CH21+ 1 214.1677 -1.82
215.1416 C15H19O+ 1 215.143 -6.66
216.1459 C15H20O+ 1 216.1509 -22.88
217.12 C14H17O2+ 1 217.1223 -10.69
217.1568 C15H21O+ 1 217.1587 -8.74
218.1619 C15H22O+ 1 218.1665 -21.07
219.1137 C17H15+ 1 219.1168 -14.36
220.1247 C17H16+ 1 220.1247 0.01
221.1316 C17H17+ 1 221.1325 -3.77
221.1526 C14H21O2+ 1 221.1536 -4.59
223.1085 C16H15O+ 1 223.1117 -14.64
223.1462 C17H19+ 1 223.1481 -8.62
224.1186 C16H16O+ 1 224.1196 -4.2
224.1515 C17H20+ 1 224.156 -19.83
225.1277 C16H17O+ 1 225.1274 1.42
225.1628 C17H21+ 1 225.1638 -4.35
226.134 C16H18O+ 1 226.1352 -5.2
226.1658 C16[13]CH21+ 1 226.1677 -8.24
227.1414 C16H19O+ 1 227.143 -7.34
228.1467 C15[13]CH19O+ 1 228.1469 -1.25
229.1209 C15H17O2+ 1 229.1223 -6.09
229.1572 C16H21O+ 1 229.1587 -6.69
230.1233 C14[13]CH17O2+ 1 230.1262 -12.62
233.1312 C18H17+ 1 233.1325 -5.61
233.1543 C15H21O2+ 1 233.1536 2.83
234.1372 C18H18+ 1 234.1403 -13.43
237.1248 C17H17O+ 1 237.1274 -10.74
239.1422 C17H19O+ 1 239.143 -3.57
239.1782 C18H23+ 1 239.1794 -5.16
240.1827 C18H24+ 1 240.1873 -19.07
241.1573 C17H21O+ 1 241.1587 -5.73
242.1624 C17H22O+ 1 242.1665 -17.07
243.1409 C16H19O2+ 1 243.138 12.17
243.1723 C17H23O+ 1 243.1743 -8.38
244.1448 C16H20O2+ 1 244.1458 -3.91
245.1504 C16H21O2+ 1 245.1536 -12.89
246.1551 C15[13]CH21O2+ 1 246.1575 -9.99
249.164 C19H21+ 1 249.1638 0.88
252.1512 C18H20O+ 1 252.1509 1.28
253.1547 C18H21O+ 1 253.1587 -15.79
255.1383 C17H19O2+ 1 255.138 1.45
257.1859 C18H25O+ 1 257.19 -15.99
259.168 C17H23O2+ 1 259.1693 -4.67
260.1715 C16[13]CH23O2+ 1 260.1732 -6.49
267.1728 C19H23O+ 1 267.1743 -5.75
268.1755 C18[13]CH23O+ 1 268.1782 -10.29
270.1582 C18H22O2+ 1 270.1614 -11.84
285.1841 C19H25O2+ 1 285.1849 -2.73
286.1848 C18[13]CH25O2+ 1 286.1888 -13.95
303.1934 C19H27O3+ 1 303.1955 -6.99
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
115.0538 2584 75
116.0609 1148 33
117.0693 3508 102
118.0739 344 10
119.0845 7532 220
120.0871 1084 31
121.0639 34200 999
121.1007 2204 64
122.0674 2688 78
123.0798 7292 213
124.0827 900 26
127.0511 548 16
128.0608 4028 117
129.0685 6396 186
130.0752 2616 76
131.0842 14704 429
132.0554 1416 41
132.0877 2420 70
133.0631 1856 54
133.0998 9336 272
134.0696 424 12
134.1031 1488 43
135.0797 4440 129
135.1153 2088 60
136.0828 556 16
137.0571 448 13
137.0947 2776 81
139.0745 332 9
141.0686 3060 89
142.0755 4672 136
143.0837 13500 394
144.0556 656 19
144.0912 3252 94
145.0636 2484 72
145.0998 18336 535
146.0704 1376 40
146.1035 2720 79
147.0789 12432 363
147.1157 4604 134
148.085 2592 75
148.1202 604 17
149.095 5080 148
149.13 448 13
151.1096 744 21
152.0606 392 11
153.0681 1684 49
154.0756 1496 43
155.0844 7728 225
156.0908 3416 99
157.0629 828 24
157.0996 10744 313
158.0712 1440 42
158.1047 2320 67
159.0788 4456 130
159.1158 8724 254
160.1202 1436 41
161.0949 10668 311
161.1308 3048 89
162.1014 3668 107
162.1338 644 18
163.1101 11660 340
164.113 1616 47
165.0684 1416 41
165.0929 428 12
166.0748 948 27
167.0837 2396 69
167.1047 652 19
168.0916 2732 79
169.0999 7268 212
170.0717 308 8
170.1055 2316 67
171.0794 3880 113
171.115 8492 248
172.0854 1028 30
172.1197 1796 52
173.0946 7712 225
173.1314 2344 68
174.1023 8848 258
174.1366 752 21
175.1091 4912 143
175.1455 784 22
177.0874 332 9
177.1261 2748 80
178.0762 828 24
178.1295 548 16
179.0848 1704 49
179.1044 580 16
180.0912 1416 41
181.1002 4832 141
182.106 2420 70
183.0793 560 16
183.1155 10240 299
184.0862 760 22
184.1201 2592 75
185.0946 3284 95
185.131 6244 182
186.1014 1284 37
186.136 1800 52
187.1103 3196 93
187.1456 992 28
188.1163 2912 85
189.1257 11348 331
190.1301 1692 49
192.0917 876 25
193.0991 2568 75
194.1055 1716 50
195.0792 400 11
195.1155 2952 86
196.0866 660 19
196.1204 1956 57
197.094 1776 51
197.1312 6272 183
198.1026 1216 35
198.1362 1268 37
199.1094 3772 110
199.1466 7100 207
200.1148 1052 30
200.1497 1180 34
201.1262 7868 229
201.1621 732 21
202.1314 2272 66
203.1064 388 11
203.1412 3600 105
204.1454 732 21
205.0994 488 14
206.1081 408 11
207.1143 1296 37
208.1229 2040 59
209.0946 392 11
209.1315 2532 73
210.1028 756 22
210.1362 904 26
211.1095 1912 55
211.1459 776 22
212.1165 1280 37
213.1256 3272 95
213.1621 2156 62
214.1312 1172 34
214.1673 460 13
215.1416 1264 36
216.1459 484 14
217.12 616 17
217.1568 1372 40
218.1619 536 15
219.1137 864 25
220.1247 656 19
221.1316 860 25
221.1526 700 20
223.1085 584 17
223.1462 4468 130
224.1186 872 25
224.1515 1708 49
225.1277 1488 43
225.1628 2356 68
226.134 3296 96
226.1658 572 16
227.1414 5992 175
228.1467 1580 46
229.1209 4124 120
229.1572 912 26
230.1233 784 22
233.1312 308 8
233.1543 416 12
234.1372 408 11
237.1248 380 11
239.1422 1328 38
239.1782 1096 32
240.1827 604 17
241.1573 11092 324
242.1624 4680 136
243.1409 412 12
243.1723 1648 48
244.1448 10276 300
245.1504 5092 148
246.1551 656 19
249.164 800 23
252.1512 524 15
253.1547 360 10
255.1383 484 14
257.1859 424 12
259.168 23196 677
260.1715 4488 131
267.1728 1652 48
268.1755 316 9
270.1582 484 14
285.1841 2112 61
286.1848 324 9
303.1934 1064 31
//
