ACCESSION: MSBNK-Athens_Univ-AU282405
RECORD_TITLE: Trenbolone; 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 2824
CH$NAME: Trenbolone
CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one
CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22O2
CH$EXACT_MASS: 270.1619799
CH$SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15?,16?,17-,18-/m0/s1
CH$LINK: CAS
10161-33-8
CH$LINK: PUBCHEM
CID:44403745
CH$LINK: INCHIKEY
MEHHPFQKXOUFFV-FOIPXRHGSA-N
CH$LINK: CHEMSPIDER
23089406
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 8.926 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$FOCUSED_ION: BASE_PEAK 271.1692
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
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: splash10-016r-0910000000-0acc123cd6d4e812b188
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.61
116.0599 C9H8+ 1 116.0621 -18.92
117.069 C9H9+ 1 117.0699 -7.53
118.074 C8[13]CH9+ 1 118.0738 1.85
119.0495 C8H7O+ 1 119.0491 2.98
119.0854 C9H11+ 1 119.0855 -0.7
120.0556 C8H8O+ 1 120.057 -11.6
121.0632 C8H9O+ 1 121.0648 -12.82
126.0454 C10H6+ 1 126.0464 -8.08
127.0532 C10H7+ 1 127.0542 -8.21
128.0612 C10H8+ 1 128.0621 -6.84
129.0689 C10H9+ 1 129.0699 -7.77
130.0749 C10H10+ 1 130.0777 -21.18
131.048 C9H7O+ 1 131.0491 -8.37
131.0845 C10H11+ 1 131.0855 -7.47
132.0551 C9H8O+ 1 132.057 -13.86
132.0888 C9[13]CH11+ 1 132.0894 -5
133.0636 C9H9O+ 1 133.0648 -8.77
133.1004 C10H13+ 1 133.1012 -5.87
134.0678 C8[13]CH9O+ 1 134.0687 -6.46
135.079 C9H11O+ 1 135.0804 -10.78
136.0821 C8[13]CH11O+ 1 136.0843 -16.14
139.0532 C11H7+ 1 139.0542 -7.69
140.0599 C11H8+ 1 140.0621 -15.64
141.0689 C11H9+ 1 141.0699 -6.59
142.0756 C11H10+ 1 142.0777 -14.89
143.0843 C11H11+ 1 143.0855 -8.81
144.0557 C10H8O+ 1 144.057 -8.9
144.0886 C10[13]CH11+ 1 144.0894 -5.44
145.0633 C10H9O+ 1 145.0648 -10.41
145.0997 C11H13+ 1 145.1012 -10.4
146.0702 C10H10O+ 1 146.0726 -16.2
146.1039 C10[13]CH13+ 1 146.1051 -7.84
147.079 C10H11O+ 1 147.0804 -9.9
148.0864 C10H12O+ 1 148.0883 -12.53
149.0931 C9[13]CH12O+ 1 149.0922 6.51
151.054 C12H7+ 1 151.0542 -1.33
152.0608 C12H8+ 1 152.0621 -8.51
153.0686 C12H9+ 1 153.0699 -8.33
154.0758 C12H10+ 1 154.0777 -12.1
155.0843 C12H11+ 1 155.0855 -7.99
156.0902 C12H12+ 1 156.0934 -20.12
157.0636 C11H9O+ 1 157.0648 -7.83
157.0994 C12H13+ 1 157.1012 -11.26
158.0699 C11H10O+ 1 158.0726 -17.02
158.1048 C11[13]CH13+ 1 158.1051 -2.08
159.079 C11H11O+ 1 159.0804 -9.37
159.1149 C12H15+ 1 159.1168 -12.28
161.0946 C11H13O+ 1 161.0961 -9.21
162.0998 C10[13]CH13O+ 1 162.1 -1.24
163.0558 C13H7+ 1 163.0542 9.64
164.0602 C13H8+ 1 164.0621 -11.33
165.0689 C13H9+ 1 165.0699 -6.18
166.0758 C13H10+ 1 166.0777 -11.17
167.084 C13H11+ 1 167.0855 -9.06
168.0563 C12H8O+ 1 168.057 -3.86
168.0902 C13H12+ 1 168.0934 -18.94
169.0638 C12H9O+ 1 169.0648 -5.7
169.0998 C13H13+ 1 169.1012 -8.26
170.0714 C12H10O+ 1 170.0726 -7.43
170.1056 C12[13]CH13+ 1 170.1051 2.95
171.0791 C12H11O+ 1 171.0804 -7.58
171.1153 C13H15+ 1 171.1168 -8.65
172.0855 C12H12O+ 1 172.0883 -16.17
172.1206 C12[13]CH15+ 1 172.1207 -0.93
173.0942 C12H13O+ 1 173.0961 -10.91
174.1016 C12H14O+ 1 174.1039 -13.23
176.0601 C14H8+ 1 176.0621 -11.14
177.0684 C14H9+ 1 177.0699 -8.35
178.0764 C14H10+ 1 178.0777 -7.13
179.0842 C14H11+ 1 179.0855 -7.63
180.0908 C14H12+ 1 180.0934 -13.98
181.0638 C13H9O+ 1 181.0648 -5.72
181.0995 C14H13+ 1 181.1012 -9.41
182.0711 C13H10O+ 1 182.0726 -8.09
182.1052 C13[13]CH13+ 1 182.1051 0.72
183.0787 C13H11O+ 1 183.0804 -9.26
183.1151 C14H15+ 1 183.1168 -9.39
184.0861 C13H12O+ 1 184.0883 -11.71
184.119 C13[13]CH15+ 1 184.1207 -9.16
185.0944 C13H13O+ 1 185.0961 -8.95
186.1012 C13H14O+ 1 186.1039 -14.78
187.1094 C13H15O+ 1 187.1117 -12.67
188.1154 C12[13]CH15O+ 1 188.1156 -1.2
189.0685 C15H9+ 1 189.0699 -7.18
190.0763 C15H10+ 1 190.0777 -7.27
191.0843 C15H11+ 1 191.0855 -6.22
192.0919 C15H12+ 1 192.0934 -7.68
193.0995 C15H13+ 1 193.1012 -8.53
194.071 C14H10O+ 1 194.0726 -8.24
194.1066 C15H14+ 1 194.109 -12.56
195.0795 C14H11O+ 1 195.0804 -4.78
195.1158 C15H15+ 1 195.1168 -5.24
196.0868 C14H12O+ 1 196.0883 -7.71
196.1204 C14[13]CH15+ 1 196.1207 -1.64
197.0949 C14H13O+ 1 197.0961 -5.85
197.1325 C15H17+ 1 197.1325 0.09
198.1023 C14H14O+ 1 198.1039 -7.94
199.1108 C14H15O+ 1 199.1117 -4.91
200.1168 C14H16O+ 1 200.1196 -14.02
201.0874 C13H13O2+ 1 201.091 -17.92
201.1214 C13[13]CH16O+ 1 201.1235 -10.45
202.076 C16H10+ 1 202.0777 -8.53
203.084 C16H11+ 1 203.0855 -7.45
204.0919 C16H12+ 1 204.0934 -7.08
205.1001 C16H13+ 1 205.1012 -5.4
206.105 C15[13]CH13+ 1 206.1051 -0.51
207.0812 C15H11O+ 1 207.0804 3.64
207.1156 C16H15+ 1 207.1168 -5.77
208.087 C15H12O+ 1 208.0883 -6.09
208.1202 C15[13]CH15+ 1 208.1207 -2.33
209.0949 C15H13O+ 1 209.0961 -5.63
209.131 C16H17+ 1 209.1325 -6.94
210.1019 C15H14O+ 1 210.1039 -9.57
210.1364 C16H18+ 1 210.1403 -18.45
211.11 C15H15O+ 1 211.1117 -8.07
211.1473 C16H19+ 1 211.1481 -3.69
212.1182 C15H16O+ 1 212.1196 -6.39
213.1265 C15H17O+ 1 213.1274 -4.14
214.133 C15H18O+ 1 214.1352 -10.3
215.1393 C14[13]CH18O+ 1 215.1391 1.02
217.0992 C17H13+ 1 217.1012 -9.22
218.1067 C17H14+ 1 218.109 -10.63
219.1161 C17H15+ 1 219.1168 -3.21
220.122 C17H16+ 1 220.1247 -11.97
221.0941 C16H13O+ 1 221.0961 -8.87
221.1312 C17H17+ 1 221.1325 -5.89
222.1005 C16H14O+ 1 222.1039 -15.3
222.1369 C16[13]CH17+ 1 222.1364 2.45
223.1105 C16H15O+ 1 223.1117 -5.61
223.1472 C17H19+ 1 223.1481 -4.36
224.116 C16H16O+ 1 224.1196 -15.9
225.1264 C16H17O+ 1 225.1274 -4.55
226.1302 C15[13]CH17O+ 1 226.1313 -4.92
227.107 C15H15O2+ 1 227.1067 1.37
227.1422 C16H19O+ 1 227.143 -3.75
228.1472 C16H20O+ 1 228.1509 -16.21
235.1082 C17H15O+ 1 235.1117 -15.26
235.1456 C18H19+ 1 235.1481 -10.7
236.1171 C17H16O+ 1 236.1196 -10.37
236.1521 C17[13]CH19+ 1 236.152 0.14
237.126 C17H17O+ 1 237.1274 -5.79
238.1329 C17H18O+ 1 238.1352 -9.56
239.1398 C17H19O+ 1 239.143 -13.69
253.1584 C18H21O+ 1 253.1587 -1.04
254.1621 C17[13]CH21O+ 1 254.1626 -1.86
255.134 C17H19O2+ 1 255.138 -15.45
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
115.0536 27312 299
116.0599 5692 62
117.069 11644 127
118.074 1588 17
119.0495 516 5
119.0854 3604 39
120.0556 472 5
121.0632 2092 22
126.0454 1880 20
127.0532 6324 69
128.0612 58728 643
129.0689 45608 499
130.0749 10092 110
131.048 13212 144
131.0845 15276 167
132.0551 4056 44
132.0888 1516 16
133.0636 17912 196
133.1004 1944 21
134.0678 2492 27
135.079 5540 60
136.0821 520 5
139.0532 1720 18
140.0599 868 9
141.0689 79112 866
142.0756 31052 340
143.0843 27992 306
144.0557 22780 249
144.0886 4668 51
145.0633 23844 261
145.0997 8660 94
146.0702 5796 63
146.1039 1208 13
147.079 6876 75
148.0864 3428 37
149.0931 560 6
151.054 1368 14
152.0608 31400 343
153.0686 46160 505
154.0758 29544 323
155.0843 55876 611
156.0902 14268 156
157.0636 45072 493
157.0994 14244 155
158.0699 11776 128
158.1048 2012 22
159.079 17720 194
159.1149 1148 12
161.0946 4356 47
162.0998 808 8
163.0558 536 5
164.0602 1524 16
165.0689 91228 999
166.0758 57640 631
167.084 65304 715
168.0563 1640 17
168.0902 20180 220
169.0638 12096 132
169.0998 26092 285
170.0714 9212 100
170.1056 4468 48
171.0791 19660 215
171.1153 5436 59
172.0855 4956 54
172.1206 904 9
173.0942 3724 40
174.1016 980 10
176.0601 1556 17
177.0684 3384 37
178.0764 42704 467
179.0842 49468 541
180.0908 16032 175
181.0638 9624 105
181.0995 40124 439
182.0711 9680 106
182.1052 9184 100
183.0787 25008 273
183.1151 9708 106
184.0861 16304 178
184.119 2172 23
185.0944 34068 373
186.1012 12300 134
187.1094 4452 48
188.1154 692 7
189.0685 2152 23
190.0763 4980 54
191.0843 15972 174
192.0919 14464 158
193.0995 14820 162
194.071 4272 46
194.1066 5868 64
195.0795 9808 107
195.1158 10904 119
196.0868 6636 72
196.1204 2744 30
197.0949 23696 259
197.1325 2312 25
198.1023 13740 150
199.1108 81652 894
200.1168 22140 242
201.0874 504 5
201.1214 3108 34
202.076 1404 15
203.084 3944 43
204.0919 4028 44
205.1001 12708 139
206.105 3676 40
207.0812 1132 12
207.1156 6764 74
208.087 2592 28
208.1202 1848 20
209.0949 9184 100
209.131 3272 35
210.1019 4768 52
210.1364 1376 15
211.11 8508 93
211.1473 1304 14
212.1182 5404 59
213.1265 8612 94
214.133 7444 81
215.1393 1532 16
217.0992 1488 16
218.1067 1448 15
219.1161 5144 56
220.122 3444 37
221.0941 820 8
221.1312 3192 34
222.1005 972 10
222.1369 496 5
223.1105 6796 74
223.1472 840 9
224.116 2328 25
225.1264 3768 41
226.1302 1028 11
227.107 828 9
227.1422 4012 43
228.1472 1408 15
235.1082 924 10
235.1456 1744 19
236.1171 664 7
236.1521 500 5
237.126 8116 88
238.1329 5564 60
239.1398 1992 21
253.1584 2312 25
254.1621 576 6
255.134 696 7
//
