ACCESSION: MSBNK-Athens_Univ-AU281605
RECORD_TITLE: 17alpha-Methyltestosterone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.341 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$FOCUSED_ION: BASE_PEAK 303.2318
MS$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: splash10-05gi-0900000000-357978c33879f97b4dfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0648 C7H9O+ 1 109.0648 0
115.0531 C9H7+ 1 115.0542 -9.64
116.0605 C9H8+ 1 116.0621 -13.43
117.0688 C9H9+ 1 117.0699 -8.95
118.0739 C8[13]CH9+ 1 118.0738 0.67
119.0846 C9H11+ 1 119.0855 -8.08
121.0637 C8H9O+ 1 121.0648 -8.77
121.1002 C9H13+ 1 121.1012 -8.21
122.0678 C7[13]CH9O+ 1 122.0687 -7.51
122.1042 C8[13]CH13+ 1 122.1051 -6.91
123.0796 C8H11O+ 1 123.0804 -6.68
124.0827 C7[13]CH11O+ 1 124.0843 -13.32
127.0551 C10H7+ 1 127.0542 6.71
128.0605 C10H8+ 1 128.0621 -12.14
129.0684 C10H9+ 1 129.0699 -11.2
130.0761 C10H10+ 1 130.0777 -12.61
131.0841 C10H11+ 1 131.0855 -11.19
132.0891 C9[13]CH11+ 1 132.0894 -2.15
133.0639 C9H9O+ 1 133.0648 -6.36
133.0998 C10H13+ 1 133.1012 -10.45
134.1038 C9[13]CH13+ 1 134.1051 -9.28
135.0796 C9H11O+ 1 135.0804 -6.47
135.1157 C10H15+ 1 135.1168 -8
136.1183 C9[13]CH15+ 1 136.1207 -17.54
137.0949 C9H13O+ 1 137.0961 -8.34
141.0691 C11H9+ 1 141.0699 -5.63
142.0762 C11H10+ 1 142.0777 -10.59
143.084 C11H11+ 1 143.0855 -10.62
144.091 C11H12+ 1 144.0934 -16.57
145.0646 C10H9O+ 1 145.0648 -1.39
145.0996 C11H13+ 1 145.1012 -10.94
146.0709 C10H10O+ 1 146.0726 -11.82
147.0789 C10H11O+ 1 147.0804 -10.59
147.1154 C11H15+ 1 147.1168 -9.72
148.0859 C10H12O+ 1 148.0883 -15.92
148.1189 C10[13]CH15+ 1 148.1207 -12.11
149.0942 C10H13O+ 1 149.0961 -12.89
149.1304 C11H17+ 1 149.1325 -13.62
152.0595 C12H8+ 1 152.0621 -16.74
153.0679 C12H9+ 1 153.0699 -12.59
154.0759 C12H10+ 1 154.0777 -11.47
155.0839 C12H11+ 1 155.0855 -10.37
156.0917 C12H12+ 1 156.0934 -10.47
157.0997 C12H13+ 1 157.1012 -9.39
158.1054 C12H14+ 1 158.109 -22.95
159.0791 C11H11O+ 1 159.0804 -8.64
159.1158 C12H15+ 1 159.1168 -6.22
160.0886 C11H12O+ 1 160.0883 1.81
161.095 C11H13O+ 1 161.0961 -6.49
161.1314 C12H17+ 1 161.1325 -6.47
162.1029 C11H14O+ 1 162.1039 -6.32
163.1104 C11H15O+ 1 163.1117 -7.97
165.0686 C13H9+ 1 165.0699 -7.86
167.0847 C13H11+ 1 167.0855 -5.08
168.0919 C13H12+ 1 168.0934 -8.47
169.0988 C13H13+ 1 169.1012 -13.78
170.1073 C13H14+ 1 170.109 -10.13
171.1149 C13H15+ 1 171.1168 -11.42
172.1217 C13H16+ 1 172.1247 -17.32
173.0955 C12H13O+ 1 173.0961 -3.64
173.1306 C13H17+ 1 173.1325 -10.58
174.1016 C12H14O+ 1 174.1039 -13.47
174.137 C12[13]CH17+ 1 174.1364 3.48
175.1098 C12H15O+ 1 175.1117 -11.17
175.1463 C13H19+ 1 175.1481 -10.61
177.1263 C12H17O+ 1 177.1274 -5.94
177.1622 C13H21+ 1 177.1638 -9.05
180.0904 C14H12+ 1 180.0934 -16.29
181.1006 C14H13+ 1 181.1012 -3.31
182.1069 C14H14+ 1 182.109 -11.46
183.1153 C14H15+ 1 183.1168 -8.51
184.1211 C14H16+ 1 184.1247 -19.1
185.1315 C14H17+ 1 185.1325 -5.26
186.138 C13[13]CH17+ 1 186.1364 8.58
187.1106 C13H15O+ 1 187.1117 -6.06
187.1464 C14H19+ 1 187.1481 -9.41
189.125 C13H17O+ 1 189.1274 -12.75
189.162 C14H21+ 1 189.1638 -9.51
195.1159 C15H15+ 1 195.1168 -4.98
196.1221 C15H16+ 1 196.1247 -12.79
197.1313 C15H17+ 1 197.1325 -5.77
198.1386 C15H18+ 1 198.1403 -8.8
199.1115 C14H15O+ 1 199.1117 -0.99
199.1475 C15H19+ 1 199.1481 -3.2
200.1213 C14H16O+ 1 200.1196 8.52
200.1517 C15H20+ 1 200.156 -21.32
201.1261 C14H17O+ 1 201.1274 -6.35
201.1613 C15H21+ 1 201.1638 -12.52
202.134 C14H18O+ 1 202.1352 -5.78
209.1336 C16H17+ 1 209.1325 5.2
211.1462 C16H19+ 1 211.1481 -9.16
212.1545 C16H20+ 1 212.156 -6.96
213.1251 C15H17O+ 1 213.1274 -10.76
213.1646 C16H21+ 1 213.1638 3.96
214.1332 C15H18O+ 1 214.1352 -9.19
215.141 C15H19O+ 1 215.143 -9.47
215.1785 C16H23+ 1 215.1794 -4.08
216.144 C14[13]CH19O+ 1 216.1469 -13.82
223.1444 C17H19+ 1 223.1481 -16.66
225.1615 C17H21+ 1 225.1638 -10.13
227.1793 C17H23+ 1 227.1794 -0.37
228.1838 C17H24+ 1 228.1873 -15.29
237.1636 C18H21+ 1 237.1638 -0.64
252.1843 C19H24+ 1 252.1873 -11.82
267.2111 C20H27+ 1 267.2107 1.55
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
109.0648 848 42
115.0531 2784 139
116.0605 948 47
117.0688 5340 267
118.0739 572 28
119.0846 10112 507
121.0637 6780 340
121.1002 5220 261
122.0678 900 45
122.1042 716 35
123.0796 19920 999
124.0827 1712 85
127.0551 400 20
128.0605 6188 310
129.0684 7556 378
130.0761 2672 134
131.0841 11076 555
132.0891 1852 92
133.0639 1176 58
133.0998 11512 577
134.1038 1420 71
135.0796 1312 65
135.1157 2544 127
136.1183 500 25
137.0949 1708 85
141.0691 4112 206
142.0762 5152 258
143.084 9316 467
144.091 3988 200
145.0646 748 37
145.0996 9592 481
146.0709 416 20
147.0789 1416 71
147.1154 4832 242
148.0859 1936 97
148.1189 936 46
149.0942 3308 165
149.1304 1156 57
152.0595 300 15
153.0679 1184 59
154.0759 1672 83
155.0839 5108 256
156.0917 4260 213
157.0997 6884 345
158.1054 2236 112
159.0791 504 25
159.1158 6880 345
160.0886 352 17
161.095 1828 91
161.1314 2632 131
162.1029 748 37
163.1104 1488 74
165.0686 464 23
167.0847 1460 73
168.0919 1388 69
169.0988 3964 198
170.1073 1616 81
171.1149 4700 235
172.1217 1648 82
173.0955 596 29
173.1306 2512 125
174.1016 624 31
174.137 548 27
175.1098 892 44
175.1463 1196 59
177.1263 1072 53
177.1622 368 18
180.0904 304 15
181.1006 1576 79
182.1069 1228 61
183.1153 2504 125
184.1211 820 41
185.1315 3756 188
186.138 888 44
187.1106 660 33
187.1464 1940 97
189.125 708 35
189.162 444 22
195.1159 928 46
196.1221 884 44
197.1313 2108 105
198.1386 516 25
199.1115 336 16
199.1475 892 44
200.1213 680 34
200.1517 432 21
201.1261 600 30
201.1613 720 36
202.134 448 22
209.1336 348 17
211.1462 968 48
212.1545 1296 64
213.1251 1120 56
213.1646 404 20
214.1332 540 27
215.141 1096 54
215.1785 304 15
216.144 320 16
223.1444 456 22
225.1615 688 34
227.1793 948 47
228.1838 464 23
237.1636 972 48
252.1843 540 27
267.2111 388 19
//
