ACCESSION: MSBNK-Athens_Univ-AU280204
RECORD_TITLE: Testosterone; 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 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 289.2156
MS$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: splash10-05aj-0900000000-660779462011683fc443
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0645 C7H9O+ 1 109.0648 -2.5
115.0533 C9H7+ 1 115.0542 -8.48
116.0609 C9H8+ 1 116.0621 -9.64
117.0698 C9H9+ 1 117.0699 -0.43
119.0845 C9H11+ 1 119.0855 -8.82
120.0882 C8[13]CH11+ 1 120.0894 -10.22
121.0639 C8H9O+ 1 121.0648 -7.67
121.1 C9H13+ 1 121.1012 -10.09
123.0795 C8H11O+ 1 123.0804 -7.96
124.0824 C7[13]CH11O+ 1 124.0843 -15.43
128.0611 C10H8+ 1 128.0621 -7.78
129.0684 C10H9+ 1 129.0699 -11.63
130.0753 C10H10+ 1 130.0777 -18.23
131.0844 C10H11+ 1 131.0855 -8.69
132.0876 C9[13]CH11+ 1 132.0894 -13.87
133.0627 C9H9O+ 1 133.0648 -15.6
133.0999 C10H13+ 1 133.1012 -9.8
134.1032 C9[13]CH13+ 1 134.1051 -13.91
135.0794 C9H11O+ 1 135.0804 -7.71
135.1159 C10H15+ 1 135.1168 -7.19
137.0946 C9H13O+ 1 137.0961 -10.65
137.1302 C10H17+ 1 137.1325 -16.29
141.0679 C11H9+ 1 141.0699 -13.93
142.0758 C11H10+ 1 142.0777 -13.29
143.084 C11H11+ 1 143.0855 -10.58
144.0906 C11H12+ 1 144.0934 -19.35
145.0996 C11H13+ 1 145.1012 -10.99
146.1036 C10[13]CH13+ 1 146.1051 -10.29
147.0788 C10H11O+ 1 147.0804 -10.89
147.1158 C11H15+ 1 147.1168 -7.24
148.0859 C10H12O+ 1 148.0883 -16.29
148.1191 C10[13]CH15+ 1 148.1207 -10.88
149.0949 C10H13O+ 1 149.0961 -8.11
149.1306 C11H17+ 1 149.1325 -12.86
151.1095 C10H15O+ 1 151.1117 -14.51
154.0759 C12H10+ 1 154.0777 -11.91
155.0831 C12H11+ 1 155.0855 -15.66
156.0899 C12H12+ 1 156.0934 -22.03
157.0997 C12H13+ 1 157.1012 -9.2
158.104 C11[13]CH13+ 1 158.1051 -6.8
159.1151 C12H15+ 1 159.1168 -10.63
160.1193 C11[13]CH15+ 1 160.1207 -8.73
161.0946 C11H13O+ 1 161.0961 -9.54
161.1307 C12H17+ 1 161.1325 -11.09
162.1025 C11H14O+ 1 162.1039 -8.94
162.1349 C11[13]CH17+ 1 162.1364 -9.17
163.111 C11H15O+ 1 163.1117 -4.61
163.1459 C12H19+ 1 163.1481 -13.91
167.0844 C13H11+ 1 167.0855 -6.84
168.0895 C13H12+ 1 168.0934 -22.66
169.1006 C13H13+ 1 169.1012 -3.56
170.1063 C13H14+ 1 170.109 -15.86
171.1151 C13H15+ 1 171.1168 -10.09
172.119 C12[13]CH15+ 1 172.1207 -9.93
173.0957 C12H13O+ 1 173.0961 -2.52
173.1314 C13H17+ 1 173.1325 -6.14
175.1102 C12H15O+ 1 175.1117 -8.78
175.1469 C13H19+ 1 175.1481 -7.14
177.1256 C12H17O+ 1 177.1274 -10.12
181.0989 C14H13+ 1 181.1012 -12.47
182.1069 C14H14+ 1 182.109 -11.69
183.1144 C14H15+ 1 183.1168 -13.19
184.1237 C13[13]CH15+ 1 184.1207 16.14
185.1308 C14H17+ 1 185.1325 -8.99
186.1355 C13[13]CH17+ 1 186.1364 -4.67
187.147 C14H19+ 1 187.1481 -6.16
188.1156 C13H16O+ 1 188.1196 -21.06
188.1513 C13[13]CH19+ 1 188.152 -4.14
189.1245 C13H17O+ 1 189.1274 -15.45
189.1626 C14H21+ 1 189.1638 -6.17
195.1158 C15H15+ 1 195.1168 -5.35
196.1242 C15H16+ 1 196.1247 -2.1
197.1301 C15H17+ 1 197.1325 -12.27
198.1373 C15H18+ 1 198.1403 -15.26
199.146 C15H19+ 1 199.1481 -10.73
200.1507 C14[13]CH19+ 1 200.152 -6.87
201.1265 C14H17O+ 1 201.1274 -4.56
201.1623 C15H21+ 1 201.1638 -7.48
202.1333 C14H18O+ 1 202.1352 -9.25
209.1299 C16H17+ 1 209.1325 -12.21
211.148 C16H19+ 1 211.1481 -0.74
212.153 C16H20+ 1 212.156 -14.12
213.1622 C16H21+ 1 213.1638 -7.54
214.1649 C15[13]CH21+ 1 214.1677 -13.11
215.1404 C15H19O+ 1 215.143 -12.18
215.1771 C16H23+ 1 215.1794 -11.02
223.1458 C17H19+ 1 223.1481 -10.56
225.1629 C17H21+ 1 225.1638 -3.69
227.1782 C17H23+ 1 227.1794 -5.23
229.1926 C17H25+ 1 229.1951 -10.92
238.1687 C18H22+ 1 238.1716 -12.27
253.1927 C19H25+ 1 253.1951 -9.44
254.1983 C18[13]CH25+ 1 254.199 -2.51
271.2077 C19H27O+ 1 271.2056 7.56
289.2139 C19H29O2+ 1 289.2162 -7.92
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
109.0645 1504 79
115.0533 1112 58
116.0609 392 20
117.0698 1840 96
119.0845 6556 344
120.0882 856 44
121.0639 2456 129
121.1 2568 134
123.0795 19016 999
124.0824 2064 108
128.0611 2108 110
129.0684 4420 232
130.0753 1548 81
131.0844 7244 380
132.0876 768 40
133.0627 704 36
133.0999 8332 437
134.1032 884 46
135.0794 612 32
135.1159 2288 120
137.0946 1344 70
137.1302 364 19
141.0679 1692 88
142.0758 1756 92
143.084 5548 291
144.0906 1604 84
145.0996 10680 561
146.1036 1568 82
147.0788 964 50
147.1158 6652 349
148.0859 492 25
148.1191 1224 64
149.0949 2024 106
149.1306 1284 67
151.1095 360 18
154.0759 468 24
155.0831 2840 149
156.0899 1460 76
157.0997 6732 353
158.104 1340 70
159.1151 9036 474
160.1193 1264 66
161.0946 1316 69
161.1307 3740 196
162.1025 424 22
162.1349 632 33
163.111 2104 110
163.1459 792 41
167.0844 644 33
168.0895 732 38
169.1006 2768 145
170.1063 984 51
171.1151 4092 214
172.119 944 49
173.0957 452 23
173.1314 2480 130
175.1102 1224 64
175.1469 3224 169
177.1256 2404 126
181.0989 532 27
182.1069 1012 53
183.1144 4444 233
184.1237 1108 58
185.1308 2588 135
186.1355 440 23
187.147 3420 179
188.1156 344 18
188.1513 688 36
189.1245 924 48
189.1626 668 35
195.1158 444 23
196.1242 488 25
197.1301 3352 176
198.1373 1004 52
199.146 3008 158
200.1507 672 35
201.1265 300 15
201.1623 1524 80
202.1333 304 15
209.1299 456 23
211.148 1444 75
212.153 796 41
213.1622 2832 148
214.1649 420 22
215.1404 876 46
215.1771 324 17
223.1458 368 19
225.1629 768 40
227.1782 1748 91
229.1926 320 16
238.1687 552 28
253.1927 2152 113
254.1983 460 24
271.2077 736 38
289.2139 576 30
//
