ACCESSION: MSBNK-Athens_Univ-AU281505
RECORD_TITLE: 11-Ketotestosterone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.881 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$FOCUSED_ION: BASE_PEAK 303.1954
MS$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: splash10-00fu-0910000000-feb22668c1ea626a2ec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -3.75
116.0595 C9H8+ 1 116.0621 -22.2
117.0696 C9H9+ 1 117.0699 -2.42
119.0847 C9H11+ 1 119.0855 -7.28
120.0879 C8[13]CH11+ 1 120.0894 -12.97
121.0639 C8H9O+ 1 121.0648 -7.18
121.1008 C9H13+ 1 121.1012 -3.22
122.0682 C7[13]CH9O+ 1 122.0687 -3.93
123.0797 C8H11O+ 1 123.0804 -6.38
127.0534 C10H7+ 1 127.0542 -6.29
128.0611 C10H8+ 1 128.0621 -7.62
129.0684 C10H9+ 1 129.0699 -11.13
130.0763 C10H10+ 1 130.0777 -10.61
131.0472 C9H7O+ 1 131.0491 -14.89
131.0843 C10H11+ 1 131.0855 -9.1
132.0547 C9H8O+ 1 132.057 -16.78
132.0886 C9[13]CH11+ 1 132.0894 -6.17
133.0634 C9H9O+ 1 133.0648 -10.25
133.1004 C10H13+ 1 133.1012 -5.74
134.0695 C9H10O+ 1 134.0726 -23.2
134.1043 C9[13]CH13+ 1 134.1051 -5.49
135.0796 C9H11O+ 1 135.0804 -6.41
135.115 C10H15+ 1 135.1168 -13.19
136.0837 C8[13]CH11O+ 1 136.0843 -5.06
137.0959 C9H13O+ 1 137.0961 -1.4
141.0687 C11H9+ 1 141.0699 -8.28
142.0762 C11H10+ 1 142.0777 -10.35
143.084 C11H11+ 1 143.0855 -10.38
144.0562 C10H8O+ 1 144.057 -5.16
144.0905 C11H12+ 1 144.0934 -19.67
145.064 C10H9O+ 1 145.0648 -5.11
145.0998 C11H13+ 1 145.1012 -9.44
146.0709 C10H10O+ 1 146.0726 -11.54
146.104 C10[13]CH13+ 1 146.1051 -7.06
147.0793 C10H11O+ 1 147.0804 -7.68
147.1152 C11H15+ 1 147.1168 -11.15
148.0865 C10H12O+ 1 148.0883 -11.84
149.094 C10H13O+ 1 149.0961 -13.71
150.1001 C9[13]CH13O+ 1 150.1 0.67
152.0608 C12H8+ 1 152.0621 -8.05
153.0685 C12H9+ 1 153.0699 -9.23
154.0753 C12H10+ 1 154.0777 -15.31
155.0843 C12H11+ 1 155.0855 -7.79
156.0917 C12H12+ 1 156.0934 -10.78
157.0625 C11H9O+ 1 157.0648 -14.67
157.0995 C12H13+ 1 157.1012 -10.77
158.0716 C11H10O+ 1 158.0726 -6.71
159.0788 C11H11O+ 1 159.0804 -10.32
159.1161 C12H15+ 1 159.1168 -4.49
160.0851 C11H12O+ 1 160.0883 -19.84
160.1193 C11[13]CH15+ 1 160.1207 -8.63
161.0945 C11H13O+ 1 161.0961 -9.87
161.1312 C12H17+ 1 161.1325 -7.99
162.1014 C11H14O+ 1 162.1039 -15.68
163.1103 C11H15O+ 1 163.1117 -8.82
164.1139 C10[13]CH15O+ 1 164.1156 -10.91
165.0683 C13H9+ 1 165.0699 -9.38
166.0765 C13H10+ 1 166.0777 -7.32
167.0838 C13H11+ 1 167.0855 -10.27
168.0915 C13H12+ 1 168.0934 -10.98
169.0625 C12H9O+ 1 169.0648 -13.68
169.0992 C13H13+ 1 169.1012 -11.58
170.07 C12H10O+ 1 170.0726 -15.58
170.1068 C13H14+ 1 170.109 -12.84
171.0788 C12H11O+ 1 171.0804 -9.34
171.1153 C13H15+ 1 171.1168 -8.69
172.0853 C12H12O+ 1 172.0883 -17.51
173.0951 C12H13O+ 1 173.0961 -5.95
173.1312 C13H17+ 1 173.1325 -7.19
174.1025 C12H14O+ 1 174.1039 -8
175.1084 C12H15O+ 1 175.1117 -19
176.1173 C11[13]CH15O+ 1 176.1156 9.22
177.1263 C12H17O+ 1 177.1274 -6.1
178.0759 C14H10+ 1 178.0777 -10.29
179.0845 C14H11+ 1 179.0855 -5.5
180.0917 C14H12+ 1 180.0934 -9.4
181.0999 C14H13+ 1 181.1012 -6.8
182.1084 C14H14+ 1 182.109 -3.3
183.0836 C13H11O+ 1 183.0804 17.25
183.1155 C14H15+ 1 183.1168 -7.44
184.0851 C13H12O+ 1 184.0883 -17.39
184.1212 C14H16+ 1 184.1247 -18.81
185.0942 C13H13O+ 1 185.0961 -10.19
185.1312 C14H17+ 1 185.1325 -6.67
186.1022 C13H14O+ 1 186.1039 -9.21
186.138 C14H18+ 1 186.1403 -12.4
187.1108 C13H15O+ 1 187.1117 -5.05
187.145 C14H19+ 1 187.1481 -16.79
188.1189 C13H16O+ 1 188.1196 -3.57
189.126 C13H17O+ 1 189.1274 -7.29
190.1299 C12[13]CH17O+ 1 190.1313 -7.33
191.0842 C15H11+ 1 191.0855 -6.97
192.0935 C15H12+ 1 192.0934 0.73
193.0998 C15H13+ 1 193.1012 -7.13
194.1079 C15H14+ 1 194.109 -5.52
195.0776 C14H11O+ 1 195.0804 -14.66
195.116 C15H15+ 1 195.1168 -4.31
196.0864 C14H12O+ 1 196.0883 -9.55
196.1205 C15H16+ 1 196.1247 -21.03
197.0928 C14H13O+ 1 197.0961 -16.63
197.1315 C15H17+ 1 197.1325 -5.08
198.1017 C14H14O+ 1 198.1039 -11.15
198.1374 C15H18+ 1 198.1403 -14.7
199.1103 C14H15O+ 1 199.1117 -7.03
199.1464 C15H19+ 1 199.1481 -8.72
200.1176 C13[13]CH15O+ 1 200.1156 9.92
201.1253 C14H17O+ 1 201.1274 -10.33
202.1322 C14H18O+ 1 202.1352 -14.68
203.142 C14H19O+ 1 203.143 -5.13
205.1015 C16H13+ 1 205.1012 1.54
206.1096 C16H14+ 1 206.109 2.74
207.1149 C16H15+ 1 207.1168 -9.51
208.1254 C16H16+ 1 208.1247 3.36
209.0979 C15H13O+ 1 209.0961 8.6
209.1316 C16H17+ 1 209.1325 -4.19
210.136 C16H18+ 1 210.1403 -20.46
211.1096 C15H15O+ 1 211.1117 -9.92
211.1475 C16H19+ 1 211.1481 -3.2
212.1179 C15H16O+ 1 212.1196 -8.01
213.1258 C15H17O+ 1 213.1274 -7.64
213.1615 C16H21+ 1 213.1638 -10.46
214.1314 C15H18O+ 1 214.1352 -17.61
215.144 C15H19O+ 1 215.143 4.51
217.1567 C15H21O+ 1 217.1587 -9.24
219.1147 C17H15+ 1 219.1168 -9.69
223.1495 C17H19+ 1 223.1481 6.25
224.1562 C17H20+ 1 224.156 1.19
225.1236 C16H17O+ 1 225.1274 -16.92
225.163 C17H21+ 1 225.1638 -3.57
226.1333 C16H18O+ 1 226.1352 -8.58
227.1421 C16H19O+ 1 227.143 -4.01
228.1464 C15[13]CH19O+ 1 228.1469 -2.36
229.1214 C15H17O2+ 1 229.1223 -3.77
230.1245 C14[13]CH17O2+ 1 230.1262 -7.47
231.1308 C13[13]C2H17O2+ 1 231.1296 5.26
234.1409 C18H18+ 1 234.1403 2.67
237.1241 C17H17O+ 1 237.1274 -13.94
239.1383 C17H19O+ 1 239.143 -19.91
241.1579 C17H21O+ 1 241.1587 -3.28
242.165 C17H22O+ 1 242.1665 -6.09
243.135 C16H19O2+ 1 243.138 -12.19
243.1713 C17H23O+ 1 243.1743 -12.35
244.1445 C16H20O2+ 1 244.1458 -5.08
245.1498 C16H21O2+ 1 245.1536 -15.54
246.1557 C15[13]CH21O2+ 1 246.1575 -7.22
255.1373 C17H19O2+ 1 255.138 -2.44
259.169 C17H23O2+ 1 259.1693 -1.14
260.1736 C16[13]CH23O2+ 1 260.1732 1.72
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
115.0538 4456 203
116.0595 1640 74
117.0696 3840 175
119.0847 6664 304
120.0879 892 40
121.0639 21876 999
121.1008 1196 54
122.0682 1976 90
123.0797 4168 190
127.0534 972 44
128.0611 10628 485
129.0684 10792 492
130.0763 5192 237
131.0472 1040 47
131.0843 13632 622
132.0547 1640 74
132.0886 1568 71
133.0634 2512 114
133.1004 6408 292
134.0695 852 38
134.1043 916 41
135.0796 2960 135
135.115 1040 47
136.0837 392 17
137.0959 1036 47
141.0687 6592 301
142.0762 7396 337
143.084 11560 527
144.0562 876 40
144.0905 2496 113
145.064 3968 181
145.0998 11124 507
146.0709 2568 117
146.104 1460 66
147.0793 8000 365
147.1152 1520 69
148.0865 3792 173
149.094 2880 131
150.1001 300 13
152.0608 1124 51
153.0685 4116 187
154.0753 2040 93
155.0843 8304 379
156.0917 4232 193
157.0625 1264 57
157.0995 7548 344
158.0716 1708 77
159.0788 5244 239
159.1161 4440 202
160.0851 1032 47
160.1193 996 45
161.0945 8220 375
161.1312 1208 55
162.1014 3508 160
163.1103 5628 257
164.1139 860 39
165.0683 3356 153
166.0765 1860 84
167.0838 3488 159
168.0915 3260 148
169.0625 592 27
169.0992 5736 261
170.07 348 15
170.1068 2172 99
171.0788 2260 103
171.1153 4936 225
172.0853 1372 62
173.0951 4840 221
173.1312 1096 50
174.1025 13592 620
175.1084 4064 185
176.1173 604 27
177.1263 1108 50
178.0759 1456 66
179.0845 3452 157
180.0917 1836 83
181.0999 4148 189
182.1084 1516 69
183.0836 708 32
183.1155 4928 225
184.0851 1056 48
184.1212 1820 83
185.0942 2140 97
185.1312 2952 134
186.1022 1772 80
186.138 1128 51
187.1108 2732 124
187.145 1004 45
188.1189 3228 147
189.126 5348 244
190.1299 668 30
191.0842 556 25
192.0935 972 44
193.0998 2552 116
194.1079 1648 75
195.0776 416 18
195.116 2096 95
196.0864 392 17
196.1205 888 40
197.0928 1352 61
197.1315 2120 96
198.1017 640 29
198.1374 908 41
199.1103 1852 84
199.1464 2960 135
200.1176 504 23
201.1253 2824 128
202.1322 1060 48
203.142 1252 57
205.1015 664 30
206.1096 584 26
207.1149 840 38
208.1254 936 42
209.0979 376 17
209.1316 1204 54
210.136 468 21
211.1096 1620 73
211.1475 400 18
212.1179 916 41
213.1258 1900 86
213.1615 608 27
214.1314 628 28
215.144 604 27
217.1567 348 15
219.1147 500 22
223.1495 672 30
224.1562 396 18
225.1236 468 21
225.163 384 17
226.1333 2276 103
227.1421 7404 338
228.1464 2120 96
229.1214 12924 590
230.1245 3080 140
231.1308 304 13
234.1409 388 17
237.1241 556 25
239.1383 300 13
241.1579 1964 89
242.165 952 43
243.135 1156 52
243.1713 564 25
244.1445 8360 381
245.1498 2524 115
246.1557 360 16
255.1373 504 23
259.169 2572 117
260.1736 424 19
//
