ACCESSION: MSBNK-Athens_Univ-AU281604
RECORD_TITLE: 17alpha-Methyltestosterone; 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 2816
CH$NAME: 17alpha-Methyltestosterone
CH$NAME: Methyltestosterone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H30O2
CH$EXACT_MASS: 302.2245802
CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
CH$LINK: CAS
58-18-4
CH$LINK: CHEBI
27436
CH$LINK: KEGG
C07198
CH$LINK: LIPIDMAPS
LMST02020029
CH$LINK: PUBCHEM
CID:6010
CH$LINK: INCHIKEY
GCKMFJBGXUYNAG-HLXURNFRSA-N
CH$LINK: CHEMSPIDER
5788
CH$LINK: COMPTOX
DTXSID1033664
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 10.345 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$FOCUSED_ION: BASE_PEAK 303.2315
MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319
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: splash10-00ea-0910000000-7eb262ffb86adcc5f68c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0641 C7H9O+ 1 109.0648 -6.75
115.0537 C9H7+ 1 115.0542 -4.17
117.0681 C9H9+ 1 117.0699 -15.02
118.0744 C8[13]CH9+ 1 118.0738 4.94
119.0847 C9H11+ 1 119.0855 -7.26
120.0883 C8[13]CH11+ 1 120.0894 -9
121.0636 C8H9O+ 1 121.0648 -9.5
121.0998 C9H13+ 1 121.1012 -11.06
122.0683 C7[13]CH9O+ 1 122.0687 -3.58
122.104 C8[13]CH13+ 1 122.1051 -8.79
123.0793 C8H11O+ 1 123.0804 -9.36
124.0828 C7[13]CH11O+ 1 124.0843 -12.7
125.0937 C8H13O+ 1 125.0961 -18.98
128.0608 C10H8+ 1 128.0621 -10.03
129.0691 C10H9+ 1 129.0699 -5.91
130.0758 C10H10+ 1 130.0777 -14.26
131.0844 C10H11+ 1 131.0855 -8.42
132.0881 C9[13]CH11+ 1 132.0894 -10.1
133.1001 C10H13+ 1 133.1012 -8.22
134.1032 C9[13]CH13+ 1 134.1051 -13.77
135.0791 C9H11O+ 1 135.0804 -9.82
135.1155 C10H15+ 1 135.1168 -9.99
136.1188 C9[13]CH15+ 1 136.1207 -14.18
137.0949 C9H13O+ 1 137.0961 -8.36
137.1319 C10H17+ 1 137.1325 -4.13
141.0689 C11H9+ 1 141.0699 -6.8
142.0761 C11H10+ 1 142.0777 -11.24
143.084 C11H11+ 1 143.0855 -10.66
144.0905 C11H12+ 1 144.0934 -19.92
145.0995 C11H13+ 1 145.1012 -11.8
146.1037 C10[13]CH13+ 1 146.1051 -9.7
147.079 C10H11O+ 1 147.0804 -10.06
147.1154 C11H15+ 1 147.1168 -9.4
148.0859 C10H12O+ 1 148.0883 -15.87
148.1187 C10[13]CH15+ 1 148.1207 -13.42
149.0948 C10H13O+ 1 149.0961 -8.73
149.1307 C11H17+ 1 149.1325 -12.05
150.1347 C10[13]CH17+ 1 150.1364 -11.24
151.1093 C10H15O+ 1 151.1117 -16.01
153.0682 C12H9+ 1 153.0699 -10.83
154.0751 C12H10+ 1 154.0777 -16.89
155.0841 C12H11+ 1 155.0855 -9.13
156.0907 C12H12+ 1 156.0934 -16.67
157.0997 C12H13+ 1 157.1012 -9.36
158.1049 C11[13]CH13+ 1 158.1051 -1.15
159.079 C11H11O+ 1 159.0804 -9.15
159.1154 C12H15+ 1 159.1168 -9.19
160.0861 C11H12O+ 1 160.0883 -13.31
160.1206 C11[13]CH15+ 1 160.1207 -0.99
161.0942 C11H13O+ 1 161.0961 -11.69
161.1308 C12H17+ 1 161.1325 -10.27
162.1003 C11H14O+ 1 162.1039 -22.35
162.1334 C11[13]CH17+ 1 162.1364 -18.44
163.1105 C11H15O+ 1 163.1117 -7.74
163.147 C12H19+ 1 163.1481 -6.64
164.1136 C10[13]CH15O+ 1 164.1156 -12.19
164.1516 C11[13]CH19+ 1 164.152 -2.89
167.0841 C13H11+ 1 167.0855 -8.66
168.0908 C13H12+ 1 168.0934 -15.16
169.0993 C13H13+ 1 169.1012 -11.29
171.1151 C13H15+ 1 171.1168 -10.13
172.1199 C12[13]CH15+ 1 172.1207 -5.04
173.0931 C12H13O+ 1 173.0961 -17.26
173.1304 C13H17+ 1 173.1325 -11.73
174.1018 C12H14O+ 1 174.1039 -12.32
174.1362 C12[13]CH17+ 1 174.1364 -1.18
175.1104 C12H15O+ 1 175.1117 -7.74
175.147 C13H19+ 1 175.1481 -6.45
176.1152 C12H16O+ 1 176.1196 -24.57
176.1502 C12[13]CH19+ 1 176.152 -10.49
177.1258 C12H17O+ 1 177.1274 -8.85
177.1619 C13H21+ 1 177.1638 -10.68
178.1293 C11[13]CH17O+ 1 178.1313 -11.25
181.1014 C14H13+ 1 181.1012 1.16
182.1061 C14H14+ 1 182.109 -16.09
183.1155 C14H15+ 1 183.1168 -7.35
184.1207 C14H16+ 1 184.1247 -21.55
185.1311 C14H17+ 1 185.1325 -7.24
186.1359 C13[13]CH17+ 1 186.1364 -2.7
187.1114 C13H15O+ 1 187.1117 -1.88
187.1466 C14H19+ 1 187.1481 -8.02
188.1155 C13H16O+ 1 188.1196 -21.75
188.1508 C13[13]CH19+ 1 188.152 -6.73
189.1266 C13H17O+ 1 189.1274 -4.22
189.1624 C14H21+ 1 189.1638 -7.06
190.1301 C12[13]CH17O+ 1 190.1313 -6.24
190.1673 C13[13]CH21+ 1 190.1677 -2.06
191.1419 C13H19O+ 1 191.143 -6.15
192.1444 C12[13]CH19O+ 1 192.1469 -13.34
195.1152 C15H15+ 1 195.1168 -8.48
196.1229 C15H16+ 1 196.1247 -9.16
197.131 C15H17+ 1 197.1325 -7.33
198.136 C14[13]CH17+ 1 198.1364 -1.7
199.1466 C15H19+ 1 199.1481 -7.69
200.1189 C14H16O+ 1 200.1196 -3.42
200.1525 C14[13]CH19+ 1 200.152 2.13
201.1263 C14H17O+ 1 201.1274 -5.33
201.1625 C15H21+ 1 201.1638 -6.3
202.1336 C14H18O+ 1 202.1352 -7.83
202.1682 C14[13]CH21+ 1 202.1677 2.51
203.1401 C14H19O+ 1 203.143 -14.65
203.177 C15H23+ 1 203.1794 -11.72
204.1469 C14H20O+ 1 204.1509 -19.23
209.1316 C16H17+ 1 209.1325 -4
210.1363 C16H18+ 1 210.1403 -19.28
211.147 C16H19+ 1 211.1481 -5.29
212.1526 C16H20+ 1 212.156 -15.63
213.1267 C15H17O+ 1 213.1274 -3.17
213.1599 C16H21+ 1 213.1638 -18.06
214.136 C15H18O+ 1 214.1352 3.51
215.1429 C15H19O+ 1 215.143 -0.81
215.1777 C16H23+ 1 215.1794 -8.07
216.1463 C15H20O+ 1 216.1509 -20.95
216.1814 C15[13]CH23+ 1 216.1833 -8.71
217.1571 C15H21O+ 1 217.1587 -7.54
223.1481 C17H19+ 1 223.1481 -0.32
224.1572 C17H20+ 1 224.156 5.79
225.1626 C17H21+ 1 225.1638 -5.39
226.1672 C17H22+ 1 226.1716 -19.6
227.1777 C17H23+ 1 227.1794 -7.75
228.1813 C16[13]CH23+ 1 228.1833 -8.95
229.1572 C16H21O+ 1 229.1587 -6.33
230.1644 C16H22O+ 1 230.1665 -9.04
237.1609 C18H21+ 1 237.1638 -11.96
238.1702 C18H22+ 1 238.1716 -5.71
239.1771 C18H23+ 1 239.1794 -9.84
241.1928 C18H25+ 1 241.1951 -9.31
243.1725 C17H23O+ 1 243.1743 -7.71
245.1894 C17H25O+ 1 245.19 -2.35
246.1933 C16[13]CH25O+ 1 246.1939 -2.41
252.1852 C19H24+ 1 252.1873 -8.21
255.1716 C18H23O+ 1 255.1743 -10.76
257.1848 C18H25O+ 1 257.19 -20.26
267.2089 C20H27+ 1 267.2107 -6.79
268.2125 C19[13]CH27+ 1 268.2146 -8.07
270.1972 C19H26O+ 1 270.1978 -2.2
271.2004 C19H27O+ 1 271.2056 -19.25
285.2204 C20H29O+ 1 285.2213 -3.11
286.2262 C19[13]CH29O+ 1 286.2252 3.56
303.2295 C20H31O2+ 1 303.2319 -7.64
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
109.0641 1820 60
115.0537 2088 69
117.0681 3864 128
118.0744 528 17
119.0847 15396 510
120.0883 1704 56
121.0636 8784 291
121.0998 12428 412
122.0683 884 29
122.104 1564 51
123.0793 30100 999
124.0828 2524 83
125.0937 884 29
128.0608 2564 85
129.0691 4388 145
130.0758 1436 47
131.0844 13816 458
132.0881 1452 48
133.1001 26172 868
134.1032 3108 103
135.0791 2520 83
135.1155 10692 354
136.1188 1092 36
137.0949 3356 111
137.1319 1040 34
141.0689 2260 75
142.0761 3032 100
143.084 9140 303
144.0905 3160 104
145.0995 17312 574
146.1037 2516 83
147.079 2340 77
147.1154 14608 484
148.0859 792 26
148.1187 1736 57
149.0948 6844 227
149.1307 6504 215
150.1347 848 28
151.1093 916 30
153.0682 324 10
154.0751 432 14
155.0841 4252 141
156.0907 2952 97
157.0997 11004 365
158.1049 1920 63
159.079 1148 38
159.1154 20028 664
160.0861 416 13
160.1206 3252 107
161.0942 2840 94
161.1308 12044 399
162.1003 828 27
162.1334 1420 47
163.1105 6888 228
163.147 2356 78
164.1136 1076 35
164.1516 408 13
167.0841 488 16
168.0908 780 25
169.0993 5132 170
171.1151 11712 388
172.1199 2688 89
173.0931 852 28
173.1304 8356 277
174.1018 528 17
174.1362 1620 53
175.1104 3348 111
175.147 6712 222
176.1152 800 26
176.1502 984 32
177.1258 7944 263
177.1619 3256 108
178.1293 1288 42
181.1014 880 29
182.1061 840 27
183.1155 4524 150
184.1207 1344 44
185.1311 9664 320
186.1359 2064 68
187.1114 880 29
187.1466 9076 301
188.1155 308 10
188.1508 1560 51
189.1266 2632 87
189.1624 7600 252
190.1301 424 14
190.1673 1120 37
191.1419 1196 39
192.1444 332 11
195.1152 864 28
196.1229 1340 44
197.131 4140 137
198.136 1096 36
199.1466 4576 151
200.1189 420 13
200.1525 1080 35
201.1263 1064 35
201.1625 5012 166
202.1336 1216 40
202.1682 880 29
203.1401 872 28
203.177 1540 51
204.1469 308 10
209.1316 528 17
210.1363 1092 36
211.147 5724 189
212.1526 1908 63
213.1267 540 17
213.1599 1108 36
214.136 436 14
215.1429 2088 69
215.1777 1848 61
216.1463 872 28
216.1814 468 15
217.1571 388 12
223.1481 744 24
224.1572 408 13
225.1626 2088 69
226.1672 808 26
227.1777 10244 339
228.1813 2632 87
229.1572 1380 45
230.1644 520 17
237.1609 792 26
238.1702 640 21
239.1771 940 31
241.1928 880 29
243.1725 548 18
245.1894 2936 97
246.1933 732 24
252.1852 1504 49
255.1716 432 14
257.1848 320 10
267.2089 4780 158
268.2125 760 25
270.1972 1032 34
271.2004 372 12
285.2204 2968 98
286.2262 688 22
303.2295 864 28
//
