ACCESSION: MSBNK-Athens_Univ-AU280203
RECORD_TITLE: Testosterone; 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 2802
CH$NAME: Testosterone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H28O2
CH$EXACT_MASS: 288.2089301
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
CH$LINK: CAS
58-22-0
CH$LINK: CHEBI
17347
CH$LINK: KEGG
D00075
CH$LINK: LIPIDMAPS
LMST02020002
CH$LINK: PUBCHEM
CID:6013
CH$LINK: INCHIKEY
MUMGGOZAMZWBJJ-DYKIIFRCSA-N
CH$LINK: CHEMSPIDER
5791
CH$LINK: COMPTOX
DTXSID8022371
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.844 min
AC$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 289.2168
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$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$SPLASH: splash10-0fe1-0940000000-0ca3f35e134c89d22c98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0647 C7H9O+ 1 109.0648 -1.06
115.0533 C9H7+ 1 115.0542 -7.93
117.0693 C9H9+ 1 117.0699 -4.75
119.0845 C9H11+ 1 119.0855 -8.86
120.0873 C8[13]CH11+ 1 120.0894 -17.51
121.0643 C8H9O+ 1 121.0648 -4.06
121.1005 C9H13+ 1 121.1012 -5.57
122.0677 C7[13]CH9O+ 1 122.0687 -8.12
122.1041 C8[13]CH13+ 1 122.1051 -8.12
123.0796 C8H11O+ 1 123.0804 -7.18
124.0832 C7[13]CH11O+ 1 124.0843 -9.12
125.0956 C8H13O+ 1 125.0961 -3.81
128.0622 C10H8+ 1 128.0621 1.28
129.0696 C10H9+ 1 129.0699 -2.41
130.0765 C10H10+ 1 130.0777 -9.56
131.0842 C10H11+ 1 131.0855 -9.75
132.0889 C9[13]CH11+ 1 132.0894 -4.22
133.0662 C9H9O+ 1 133.0648 10.74
133.1001 C10H13+ 1 133.1012 -8.4
134.1051 C9[13]CH13+ 1 134.1051 -0.13
135.0792 C9H11O+ 1 135.0804 -9.47
135.1157 C10H15+ 1 135.1168 -8.29
136.1196 C9[13]CH15+ 1 136.1207 -8.46
137.0944 C9H13O+ 1 137.0961 -12.09
137.1319 C10H17+ 1 137.1325 -4.5
141.0693 C11H9+ 1 141.0699 -3.76
142.0762 C11H10+ 1 142.0777 -10.41
143.0846 C11H11+ 1 143.0855 -6.15
144.0905 C10[13]CH11+ 1 144.0894 7.29
145.1002 C11H13+ 1 145.1012 -6.97
146.1044 C10[13]CH13+ 1 146.1051 -4.74
147.0788 C10H11O+ 1 147.0804 -11.01
147.1157 C11H15+ 1 147.1168 -7.84
148.1191 C10[13]CH15+ 1 148.1207 -10.99
149.095 C10H13O+ 1 149.0961 -7.35
149.1314 C11H17+ 1 149.1325 -7.21
150.1001 C9[13]CH13O+ 1 150.1 0.45
150.1339 C10[13]CH17+ 1 150.1364 -16.25
151.111 C10H15O+ 1 151.1117 -4.97
155.0841 C12H11+ 1 155.0855 -9.39
157.1005 C12H13+ 1 157.1012 -4.1
158.1026 C11[13]CH13+ 1 158.1051 -15.86
159.1155 C12H15+ 1 159.1168 -8.18
160.1186 C11[13]CH15+ 1 160.1207 -13.56
161.0951 C11H13O+ 1 161.0961 -5.85
161.1313 C12H17+ 1 161.1325 -7.32
162.1005 C11H14O+ 1 162.1039 -21.29
162.1345 C11[13]CH17+ 1 162.1364 -11.33
163.1107 C11H15O+ 1 163.1117 -6.58
163.1474 C12H19+ 1 163.1481 -4.5
164.115 C10[13]CH15O+ 1 164.1156 -3.87
164.1493 C11[13]CH19+ 1 164.152 -16.89
165.1259 C11H17O+ 1 165.1274 -8.94
168.0912 C13H12+ 1 168.0934 -12.97
169.1006 C13H13+ 1 169.1012 -3.41
170.1054 C12[13]CH13+ 1 170.1051 2.04
171.1156 C13H15+ 1 171.1168 -7.46
172.1194 C12[13]CH15+ 1 172.1207 -7.47
173.0951 C12H13O+ 1 173.0961 -5.75
173.1312 C13H17+ 1 173.1325 -7.09
174.1348 C12[13]CH17+ 1 174.1364 -8.92
175.1107 C12H15O+ 1 175.1117 -6.11
175.1468 C13H19+ 1 175.1481 -7.84
176.1142 C11[13]CH15O+ 1 176.1156 -8.21
176.1505 C12[13]CH19+ 1 176.152 -8.49
177.1264 C12H17O+ 1 177.1274 -5.68
178.1296 C11[13]CH17O+ 1 178.1313 -9.31
179.1392 C12H19O+ 1 179.143 -21.44
181.1019 C14H13+ 1 181.1012 3.76
183.1153 C14H15+ 1 183.1168 -8.27
184.1222 C14H16+ 1 184.1247 -13.11
185.1321 C14H17+ 1 185.1325 -1.98
186.1352 C13[13]CH17+ 1 186.1364 -6.48
187.147 C14H19+ 1 187.1481 -6.19
188.1517 C13[13]CH19+ 1 188.152 -1.6
189.1262 C13H17O+ 1 189.1274 -6.2
189.1623 C14H21+ 1 189.1638 -7.63
190.13 C12[13]CH17O+ 1 190.1313 -6.76
190.1652 C13[13]CH21+ 1 190.1677 -13.18
191.142 C13H19O+ 1 191.143 -5.46
192.1465 C13H20O+ 1 192.1509 -22.97
193.1577 C13H21O+ 1 193.1587 -5.24
196.1219 C15H16+ 1 196.1247 -14.13
197.1317 C15H17+ 1 197.1325 -3.96
198.1362 C14[13]CH17+ 1 198.1364 -0.87
199.1475 C15H19+ 1 199.1481 -3.16
200.1516 C14[13]CH19+ 1 200.152 -2.18
201.1276 C14H17O+ 1 201.1274 1.26
201.163 C15H21+ 1 201.1638 -3.62
202.1652 C14[13]CH21+ 1 202.1677 -12.19
203.1408 C14H19O+ 1 203.143 -10.82
205.1591 C14H21O+ 1 205.1587 2.05
211.1475 C16H19+ 1 211.1481 -2.86
212.1512 C15[13]CH19+ 1 212.152 -3.83
213.1627 C16H21+ 1 213.1638 -4.92
214.1658 C15[13]CH21+ 1 214.1677 -8.86
215.1427 C15H19O+ 1 215.143 -1.62
215.1763 C16H23+ 1 215.1794 -14.53
216.147 C14[13]CH19O+ 1 216.1469 0.43
217.1585 C15H21O+ 1 217.1587 -0.92
218.1601 C14[13]CH21O+ 1 218.1626 -11.41
219.1734 C15H23O+ 1 219.1743 -4.41
220.1785 C14[13]CH23O+ 1 220.1782 1.04
223.1508 C17H19+ 1 223.1481 12.11
224.1544 C17H20+ 1 224.156 -6.79
225.164 C17H21+ 1 225.1638 0.8
226.1666 C16[13]CH21+ 1 226.1677 -4.73
227.1787 C17H23+ 1 227.1794 -3.3
228.1826 C16[13]CH23+ 1 228.1833 -3.26
229.1593 C16H21O+ 1 229.1587 2.69
229.1951 C17H25+ 1 229.1951 0.01
230.1611 C16H22O+ 1 230.1665 -23.36
231.1743 C16H23O+ 1 231.1743 -0.25
238.1701 C18H22+ 1 238.1716 -6.14
243.1756 C17H23O+ 1 243.1743 5.06
243.2118 C18H27+ 1 243.2107 4.31
245.1894 C17H25O+ 1 245.19 -2.46
246.1952 C16[13]CH25O+ 1 246.1939 5.44
253.1944 C19H25+ 1 253.1951 -2.54
254.1979 C18[13]CH25+ 1 254.199 -4.44
255.203 C17[13]C2H25+ 1 255.2023 2.49
256.1864 C18H24O+ 1 256.1822 16.49
271.2054 C19H27O+ 1 271.2056 -1.04
272.2093 C18[13]CH27O+ 1 272.2095 -1.02
287.1941 C19H27O2+ 1 287.2006 -22.48
289.2159 C19H29O2+ 1 289.2162 -1
290.2189 C18[13]CH29O2+ 1 290.2201 -4.14
291.222 C17[13]C2H29O2+ 1 291.2235 -5.15
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
109.0647 2284 85
115.0533 760 28
117.0693 1324 49
119.0845 6296 235
120.0873 664 24
121.0643 3448 129
121.1005 4432 165
122.0677 508 19
122.1041 560 20
123.0796 23848 892
124.0832 1976 73
125.0956 352 13
128.0622 1100 41
129.0696 1956 73
130.0765 764 28
131.0842 7232 270
132.0889 796 29
133.0662 760 28
133.1001 9116 341
134.1051 1056 39
135.0792 1400 52
135.1157 5120 191
136.1196 796 29
137.0944 1860 69
137.1319 460 17
141.0693 1228 45
142.0762 940 35
143.0846 4868 182
144.0905 836 31
145.1002 13712 513
146.1044 1500 56
147.0788 1324 49
147.1157 15176 567
148.1191 1376 51
149.095 3744 140
149.1314 3624 135
150.1001 388 14
150.1339 556 20
151.111 1056 39
155.0841 2120 79
157.1005 8000 299
158.1026 1308 48
159.1155 15032 562
160.1186 1988 74
161.0951 2908 108
161.1313 10964 410
162.1005 536 20
162.1345 1376 51
163.1107 6256 234
163.1474 3836 143
164.115 852 31
164.1493 552 20
165.1259 1116 41
168.0912 392 14
169.1006 3240 121
170.1054 492 18
171.1156 7240 270
172.1194 1580 59
173.0951 324 12
173.1312 6184 231
174.1348 1104 41
175.1107 2700 101
175.1468 12824 479
176.1142 532 19
176.1505 1628 60
177.1264 8896 332
178.1296 1288 48
179.1392 688 25
181.1019 408 15
183.1153 3472 129
184.1222 1060 39
185.1321 5588 209
186.1352 928 34
187.147 10804 404
188.1517 2548 95
189.1262 2716 101
189.1623 3952 147
190.13 496 18
190.1652 784 29
191.142 1632 61
192.1465 452 16
193.1577 896 33
196.1219 308 11
197.1317 7688 287
198.1362 2012 75
199.1475 7524 281
200.1516 1384 51
201.1276 1180 44
201.163 5508 206
202.1652 1144 42
203.1408 1300 48
205.1591 656 24
211.1475 5584 208
212.1512 1416 52
213.1627 10684 399
214.1658 2144 80
215.1427 3280 122
215.1763 640 23
216.147 560 20
217.1585 2296 85
218.1601 376 14
219.1734 1036 38
220.1785 300 11
223.1508 360 13
224.1544 604 22
225.164 2816 105
226.1666 632 23
227.1787 3428 128
228.1826 748 27
229.1593 1040 38
229.1951 1248 46
230.1611 364 13
231.1743 1024 38
238.1701 748 27
243.1756 812 30
243.2118 1024 38
245.1894 2160 80
246.1952 452 16
253.1944 21072 788
254.1979 4004 149
255.203 608 22
256.1864 380 14
271.2054 12928 483
272.2093 3828 143
287.1941 328 12
289.2159 26692 999
290.2189 7480 279
291.222 760 28
//
