ACCESSION: MSBNK-Athens_Univ-AU281603
RECORD_TITLE: 17alpha-Methyltestosterone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.346 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$FOCUSED_ION: BASE_PEAK 303.2321
MS$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: splash10-0f9i-0940000000-55434848f68017a7c702
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.064 C7H9O+ 1 109.0648 -7.14
110.0676 C6[13]CH9O+ 1 110.0687 -10.1
115.0551 C9H7+ 1 115.0542 7.25
117.0692 C9H9+ 1 117.0699 -5.75
119.0845 C9H11+ 1 119.0855 -8.42
120.088 C8[13]CH11+ 1 120.0894 -11.89
121.0637 C8H9O+ 1 121.0648 -8.98
121.1003 C9H13+ 1 121.1012 -7.12
122.067 C7[13]CH9O+ 1 122.0687 -13.88
122.1044 C8[13]CH13+ 1 122.1051 -5.32
123.0796 C8H11O+ 1 123.0804 -7.06
123.1158 C9H15+ 1 123.1168 -8.14
124.0828 C7[13]CH11O+ 1 124.0843 -12.63
125.0946 C8H13O+ 1 125.0961 -12.14
128.0612 C10H8+ 1 128.0621 -6.98
129.0693 C10H9+ 1 129.0699 -4.24
130.076 C10H10+ 1 130.0777 -12.97
131.0847 C10H11+ 1 131.0855 -6.05
132.0875 C9[13]CH11+ 1 132.0894 -14.61
133.1001 C10H13+ 1 133.1012 -8.43
134.1028 C9[13]CH13+ 1 134.1051 -16.96
135.0794 C9H11O+ 1 135.0804 -7.36
135.1159 C10H15+ 1 135.1168 -7.19
136.1201 C9[13]CH15+ 1 136.1207 -4.59
137.095 C9H13O+ 1 137.0961 -7.95
137.1315 C10H17+ 1 137.1325 -7.01
138.0976 C8[13]CH13O+ 1 138.1 -17.31
138.1339 C9[13]CH17+ 1 138.1364 -17.73
139.1108 C9H15O+ 1 139.1117 -6.95
141.0686 C11H9+ 1 141.0699 -9.15
142.077 C11H10+ 1 142.0777 -4.61
143.0839 C11H11+ 1 143.0855 -11.28
144.0914 C10[13]CH11+ 1 144.0894 13.46
145.1002 C11H13+ 1 145.1012 -6.79
146.1048 C10[13]CH13+ 1 146.1051 -1.68
147.079 C10H11O+ 1 147.0804 -9.9
147.1155 C11H15+ 1 147.1168 -9.02
148.0868 C9[13]CH11O+ 1 148.0843 16.41
148.1188 C10[13]CH15+ 1 148.1207 -12.99
149.095 C10H13O+ 1 149.0961 -7.13
149.1312 C11H17+ 1 149.1325 -8.34
150.0989 C9[13]CH13O+ 1 150.1 -7.61
150.134 C10[13]CH17+ 1 150.1364 -15.58
151.1106 C10H15O+ 1 151.1117 -7.26
151.1452 C11H19+ 1 151.1481 -19.59
152.1153 C9[13]CH15O+ 1 152.1156 -2.36
155.0835 C12H11+ 1 155.0855 -12.91
156.0908 C12H12+ 1 156.0934 -16.1
157.0999 C12H13+ 1 157.1012 -8.2
158.1041 C11[13]CH13+ 1 158.1051 -6.08
159.1153 C12H15+ 1 159.1168 -9.43
160.1192 C11[13]CH15+ 1 160.1207 -9.44
161.095 C11H13O+ 1 161.0961 -6.96
161.1312 C12H17+ 1 161.1325 -8.08
162.0962 C10[13]CH13O+ 1 162.1 -23.24
162.1037 C10[13]CH13O+ 1 162.1 22.65
162.135 C11[13]CH17+ 1 162.1364 -8.4
163.1102 C11H15O+ 1 163.1117 -9.38
163.147 C12H19+ 1 163.1481 -7.18
164.1136 C10[13]CH15O+ 1 164.1156 -12.29
164.1519 C11[13]CH19+ 1 164.152 -0.78
165.127 C11H17O+ 1 165.1274 -2.5
168.0915 C13H12+ 1 168.0934 -10.89
169.0991 C13H13+ 1 169.1012 -12.23
170.1045 C12[13]CH13+ 1 170.1051 -3.5
171.1156 C13H15+ 1 171.1168 -7.25
172.1185 C12[13]CH15+ 1 172.1207 -12.8
173.0955 C12H13O+ 1 173.0961 -3.44
173.1311 C13H17+ 1 173.1325 -7.75
174.1016 C12H14O+ 1 174.1039 -13.21
174.1344 C12[13]CH17+ 1 174.1364 -11.25
175.1104 C12H15O+ 1 175.1117 -7.84
175.1469 C13H19+ 1 175.1481 -6.98
176.1138 C11[13]CH15O+ 1 176.1156 -10.44
176.1499 C12[13]CH19+ 1 176.152 -12.21
177.1261 C12H17O+ 1 177.1274 -7.2
177.1626 C13H21+ 1 177.1638 -6.9
178.1303 C11[13]CH17O+ 1 178.1313 -5.81
178.1657 C12[13]CH21+ 1 178.1677 -11
179.1406 C12H19O+ 1 179.143 -13.68
182.1065 C14H14+ 1 182.109 -13.49
183.1146 C14H15+ 1 183.1168 -12.32
184.1203 C13[13]CH15+ 1 184.1207 -2.55
185.131 C14H17+ 1 185.1325 -7.75
186.1353 C13[13]CH17+ 1 186.1364 -5.86
187.1088 C13H15O+ 1 187.1117 -15.73
187.147 C14H19+ 1 187.1481 -6.07
188.1152 C13H16O+ 1 188.1196 -23.23
188.1507 C13[13]CH19+ 1 188.152 -6.85
189.1259 C13H17O+ 1 189.1274 -7.63
189.1628 C14H21+ 1 189.1638 -5.41
190.1301 C12[13]CH17O+ 1 190.1313 -6.19
190.1663 C13[13]CH21+ 1 190.1677 -7.35
191.1415 C13H19O+ 1 191.143 -8.11
191.1698 C12[13]C2H21+ 1 191.171 -6.25
192.1447 C12[13]CH19O+ 1 192.1469 -11.43
193.1579 C13H21O+ 1 193.1587 -4.15
196.1234 C15H16+ 1 196.1247 -6.64
197.132 C15H17+ 1 197.1325 -2.6
198.1359 C14[13]CH17+ 1 198.1364 -2.65
199.147 C15H19+ 1 199.1481 -5.66
200.151 C14[13]CH19+ 1 200.152 -5.07
201.1254 C14H17O+ 1 201.1274 -9.74
201.1624 C15H21+ 1 201.1638 -6.91
202.1308 C13[13]CH17O+ 1 202.1313 -2.52
202.1656 C14[13]CH21+ 1 202.1677 -10.43
203.1413 C14H19O+ 1 203.143 -8.65
203.1782 C15H23+ 1 203.1794 -5.87
204.1453 C13[13]CH19O+ 1 204.1469 -8.15
204.1816 C14[13]CH23+ 1 204.1833 -8.28
205.1584 C14H21O+ 1 205.1587 -1.18
207.1735 C14H23O+ 1 207.1743 -4.13
211.147 C16H19+ 1 211.1481 -5.15
212.1519 C15[13]CH19+ 1 212.152 -0.52
213.1614 C16H21+ 1 213.1638 -11.1
214.1667 C16H22+ 1 214.1716 -22.91
215.1417 C15H19O+ 1 215.143 -6.08
215.1783 C16H23+ 1 215.1794 -5.02
216.1488 C14[13]CH19O+ 1 216.1469 8.38
216.1825 C15[13]CH23+ 1 216.1833 -3.93
217.1574 C15H21O+ 1 217.1587 -5.86
217.1918 C16H25+ 1 217.1951 -15.1
218.1622 C14[13]CH21O+ 1 218.1626 -1.79
219.175 C15H23O+ 1 219.1743 2.9
223.1469 C17H19+ 1 223.1481 -5.67
224.1547 C17H20+ 1 224.156 -5.56
225.1638 C17H21+ 1 225.1638 -0.06
226.1668 C16[13]CH21+ 1 226.1677 -3.88
227.1787 C17H23+ 1 227.1794 -3.35
228.1821 C16[13]CH23+ 1 228.1833 -5.58
229.1575 C16H21O+ 1 229.1587 -5.19
229.1852 C15[13]C2H23+ 1 229.1867 -6.37
230.1624 C15[13]CH21O+ 1 230.1626 -0.97
233.1882 C16H25O+ 1 233.19 -7.52
234.1935 C15[13]CH25O+ 1 234.1939 -1.89
237.1604 C18H21+ 1 237.1638 -14.23
238.1729 C18H22+ 1 238.1716 5.28
239.178 C18H23+ 1 239.1794 -6.08
240.183 C17[13]CH23+ 1 240.1833 -1.37
241.1946 C18H25+ 1 241.1951 -2.1
242.1983 C17[13]CH25+ 1 242.199 -2.83
243.1736 C17H23O+ 1 243.1743 -3.21
243.2101 C18H27+ 1 243.2107 -2.59
244.1776 C16[13]CH23O+ 1 244.1782 -2.8
244.213 C17[13]CH27+ 1 244.2146 -6.7
245.1891 C17H25O+ 1 245.19 -3.5
246.1929 C16[13]CH25O+ 1 246.1939 -3.88
247.1707 C16H23O2+ 1 247.1693 5.84
247.2001 C15[13]C2H25O+ 1 247.1973 11.49
252.1865 C19H24+ 1 252.1873 -2.8
253.191 C18[13]CH24+ 1 253.1912 -0.48
257.191 C18H25O+ 1 257.19 4.06
257.224 C19H29+ 1 257.2264 -9.29
265.1981 C20H25+ 1 265.1951 11.35
267.2102 C20H27+ 1 267.2107 -2.14
268.2134 C19[13]CH27+ 1 268.2146 -4.52
269.2155 C18[13]C2H27+ 1 269.218 -9.32
270.1981 C19H26O+ 1 270.1978 1
285.221 C20H29O+ 1 285.2213 -1.18
286.224 C19[13]CH29O+ 1 286.2252 -4.28
287.2281 C18[13]C2H29O+ 1 287.2286 -1.73
303.2312 C20H31O2+ 1 303.2319 -2.2
304.2345 C19[13]CH31O2+ 1 304.2358 -4.14
305.2397 C18[13]C2H31O2+ 1 305.2391 1.82
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
109.064 3016 58
110.0676 312 6
115.0551 908 17
117.0692 1668 32
119.0845 15844 308
120.088 1844 35
121.0637 8996 174
121.1003 18420 358
122.067 968 18
122.1044 2208 42
123.0796 28876 561
123.1158 2268 44
124.0828 3040 59
125.0946 1124 21
128.0612 496 9
129.0693 2308 44
130.076 684 13
131.0847 7392 143
132.0875 1044 20
133.1001 29164 567
134.1028 2656 51
135.0794 2920 56
135.1159 17704 344
136.1201 2000 38
137.095 5576 108
137.1315 5616 109
138.0976 620 12
138.1339 432 8
139.1108 424 8
141.0686 1124 21
142.077 1116 21
143.0839 5552 107
144.0914 1064 20
145.1002 15880 308
146.1048 2472 48
147.079 2712 52
147.1155 21364 415
148.0868 416 8
148.1188 2520 48
149.095 10368 201
149.1312 16624 323
150.0989 1332 25
150.134 1956 38
151.1106 2940 57
151.1452 672 13
152.1153 348 6
155.0835 3080 59
156.0908 1172 22
157.0999 11260 218
158.1041 1348 26
159.1153 31632 615
160.1192 4024 78
161.095 3896 75
161.1312 23200 451
162.0962 416 8
162.1037 316 6
162.135 2940 57
163.1102 12452 242
163.147 6972 135
164.1136 1412 27
164.1519 1064 20
165.127 876 17
168.0915 304 5
169.0991 5504 107
170.1045 1040 20
171.1156 15960 310
172.1185 2576 50
173.0955 924 17
173.1311 12636 245
174.1016 380 7
174.1344 2408 46
175.1104 7260 141
175.1469 20092 390
176.1138 976 18
176.1499 2932 57
177.1261 22756 442
177.1626 18120 352
178.1303 2748 53
178.1657 2920 56
179.1406 828 16
182.1065 596 11
183.1146 4468 86
184.1203 1060 20
185.131 16816 326
186.1353 3600 69
187.1088 904 17
187.147 16384 318
188.1152 544 10
188.1507 2300 44
189.1259 8364 162
189.1628 38856 755
190.1301 1132 22
190.1663 7048 137
191.1415 5548 107
191.1698 384 7
192.1447 1128 21
193.1579 592 11
196.1234 740 14
197.132 6432 125
198.1359 1396 27
199.147 8904 173
200.151 1932 37
201.1254 2376 46
201.1624 13956 271
202.1308 552 10
202.1656 2708 52
203.1413 2848 55
203.1782 9588 186
204.1453 508 9
204.1816 1704 33
205.1584 692 13
207.1735 564 10
211.147 18504 359
212.1519 3612 70
213.1614 2336 45
214.1667 728 14
215.1417 5708 110
215.1783 10272 199
216.1488 1120 21
216.1825 1820 35
217.1574 2296 44
217.1918 892 17
218.1622 392 7
219.175 424 8
223.1469 452 8
224.1547 476 9
225.1638 8548 166
226.1668 2052 39
227.1787 47724 927
228.1821 8772 170
229.1575 9136 177
229.1852 524 10
230.1624 2316 45
233.1882 1320 25
234.1935 316 6
237.1604 328 6
238.1729 516 10
239.178 4196 81
240.183 672 13
241.1946 2916 56
242.1983 628 12
243.1736 4416 85
243.2101 1784 34
244.1776 868 16
244.213 504 9
245.1891 28568 555
246.1929 5624 109
247.1707 488 9
247.2001 764 14
252.1865 1352 26
253.191 476 9
257.191 1128 21
257.224 1232 23
265.1981 308 5
267.2102 39764 773
268.2134 8888 172
269.2155 732 14
270.1981 1220 23
285.221 50112 974
286.224 11800 229
287.2281 1332 25
303.2312 51380 999
304.2345 11500 223
305.2397 1356 26
//
