ACCESSION: MSBNK-Athens_Univ-AU282403
RECORD_TITLE: Trenbolone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.958 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: splash10-0fka-0790000000-b3d8a559d325126caea0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.18
117.0691 C9H9+ 1 117.0699 -6.83
119.0848 C9H11+ 1 119.0855 -6.51
121.0639 C8H9O+ 1 121.0648 -7.77
128.061 C10H8+ 1 128.0621 -8.31
129.0689 C10H9+ 1 129.0699 -7.44
130.0746 C9[13]CH9+ 1 130.0738 6.13
131.0481 C9H7O+ 1 131.0491 -8.16
131.0845 C10H11+ 1 131.0855 -7.81
133.0637 C9H9O+ 1 133.0648 -7.93
133.1006 C10H13+ 1 133.1012 -4.64
134.067 C8[13]CH9O+ 1 134.0687 -12.85
135.0794 C9H11O+ 1 135.0804 -7.63
141.0688 C11H9+ 1 141.0699 -7.88
142.0759 C11H10+ 1 142.0777 -12.86
143.0844 C11H11+ 1 143.0855 -7.79
144.056 C10H8O+ 1 144.057 -6.38
144.0884 C10[13]CH11+ 1 144.0894 -7.17
145.0637 C10H9O+ 1 145.0648 -7.53
145.1004 C11H13+ 1 145.1012 -5.61
146.0698 C9[13]CH9O+ 1 146.0687 7.55
146.1046 C10[13]CH13+ 1 146.1051 -3
147.0792 C10H11O+ 1 147.0804 -8.16
148.0868 C10H12O+ 1 148.0883 -9.95
149.0942 C10H13O+ 1 149.0961 -12.96
152.0609 C12H8+ 1 152.0621 -7.48
153.0691 C12H9+ 1 153.0699 -5.18
154.0767 C12H10+ 1 154.0777 -6.39
155.0844 C12H11+ 1 155.0855 -7.1
156.0896 C12H12+ 1 156.0934 -24.32
157.0636 C11H9O+ 1 157.0648 -7.84
157.0998 C12H13+ 1 157.1012 -8.63
159.0794 C11H11O+ 1 159.0804 -6.49
159.1157 C12H15+ 1 159.1168 -7.09
160.0828 C10[13]CH11O+ 1 160.0843 -9.75
161.0949 C11H13O+ 1 161.0961 -7.23
162.1002 C10[13]CH13O+ 1 162.1 1.25
165.0686 C13H9+ 1 165.0699 -7.91
166.0763 C13H10+ 1 166.0777 -8.58
167.0837 C13H11+ 1 167.0855 -11.02
168.0905 C13H12+ 1 168.0934 -16.98
169.1 C13H13+ 1 169.1012 -6.7
170.0706 C12H10O+ 1 170.0726 -12.14
170.1049 C12[13]CH13+ 1 170.1051 -1.09
171.0792 C12H11O+ 1 171.0804 -7.28
171.1156 C13H15+ 1 171.1168 -7.23
172.0851 C12H12O+ 1 172.0883 -18.35
172.119 C12[13]CH15+ 1 172.1207 -10.31
173.0947 C12H13O+ 1 173.0961 -7.95
174.101 C11[13]CH13O+ 1 174.1 5.76
175.1097 C12H15O+ 1 175.1117 -11.62
178.0767 C14H10+ 1 178.0777 -5.81
179.0843 C14H11+ 1 179.0855 -6.72
180.0904 C14H12+ 1 180.0934 -16.2
181.0627 C13H9O+ 1 181.0648 -11.75
181.1001 C14H13+ 1 181.1012 -5.95
182.1057 C14H14+ 1 182.109 -18.31
183.0796 C13H11O+ 1 183.0804 -4.41
183.116 C14H15+ 1 183.1168 -4.57
184.087 C13H12O+ 1 184.0883 -6.98
184.1194 C13[13]CH15+ 1 184.1207 -7.07
185.0948 C13H13O+ 1 185.0961 -7.06
185.1312 C14H17+ 1 185.1325 -6.91
186.1024 C13H14O+ 1 186.1039 -8.12
187.1106 C13H15O+ 1 187.1117 -5.89
188.1161 C12[13]CH15O+ 1 188.1156 2.31
189.1267 C13H17O+ 1 189.1274 -3.65
191.0847 C15H11+ 1 191.0855 -4.11
192.0917 C15H12+ 1 192.0934 -8.78
193.1005 C15H13+ 1 193.1012 -3.36
194.1063 C15H14+ 1 194.109 -13.72
195.0796 C14H11O+ 1 195.0804 -4.15
195.1161 C15H15+ 1 195.1168 -3.87
196.0872 C14H12O+ 1 196.0883 -5.29
196.1217 C14[13]CH15+ 1 196.1207 4.93
197.095 C14H13O+ 1 197.0961 -5.56
197.1313 C15H17+ 1 197.1325 -6.05
198.1025 C14H14O+ 1 198.1039 -7.19
198.1367 C14[13]CH17+ 1 198.1364 1.43
199.1111 C14H15O+ 1 199.1117 -3.13
200.1165 C13[13]CH15O+ 1 200.1156 4.12
201.1236 C14H17O+ 1 201.1274 -18.7
205.0998 C16H13+ 1 205.1012 -6.73
206.1077 C16H14+ 1 206.109 -6.51
207.1159 C16H15+ 1 207.1168 -4.52
208.1197 C15[13]CH15+ 1 208.1207 -4.98
209.0946 C15H13O+ 1 209.0961 -7.12
209.132 C16H17+ 1 209.1325 -2.23
210.1029 C15H14O+ 1 210.1039 -4.77
210.1354 C15[13]CH17+ 1 210.1364 -4.59
211.1105 C15H15O+ 1 211.1117 -5.78
211.1472 C16H19+ 1 211.1481 -4.55
212.1177 C15H16O+ 1 212.1196 -8.96
212.1506 C15[13]CH19+ 1 212.152 -6.87
213.1258 C15H17O+ 1 213.1274 -7.61
214.1346 C15H18O+ 1 214.1352 -3.09
215.1397 C14[13]CH18O+ 1 215.1391 2.71
219.1162 C17H15+ 1 219.1168 -2.84
220.1239 C17H16+ 1 220.1247 -3.48
221.1287 C16[13]CH16+ 1 221.1286 0.86
223.1112 C16H15O+ 1 223.1117 -2.38
223.1472 C17H19+ 1 223.1481 -4.01
224.1183 C16H16O+ 1 224.1196 -5.84
224.1535 C17H20+ 1 224.156 -10.84
225.1267 C16H17O+ 1 225.1274 -3.24
225.1628 C17H21+ 1 225.1638 -4.15
226.1305 C15[13]CH17O+ 1 226.1313 -3.57
227.1426 C16H19O+ 1 227.143 -2.07
228.1471 C15[13]CH19O+ 1 228.1469 0.57
229.1545 C16H21O+ 1 229.1587 -18.16
233.1317 C18H17+ 1 233.1325 -3.23
235.1477 C18H19+ 1 235.1481 -1.98
236.1513 C17[13]CH19+ 1 236.152 -3.21
237.1268 C17H17O+ 1 237.1274 -2.61
238.1344 C17H18O+ 1 238.1352 -3.32
239.1384 C16[13]CH18O+ 1 239.1391 -3.05
242.1293 C16H18O2+ 1 242.1301 -3.49
243.135 C16H19O2+ 1 243.138 -12.33
243.174 C17H23O+ 1 243.1743 -1.51
251.1428 C18H19O+ 1 251.143 -1.03
253.1584 C18H21O+ 1 253.1587 -1.3
254.1618 C17[13]CH21O+ 1 254.1626 -3.01
255.1637 C16[13]C2H21O+ 1 255.1659 -8.94
271.1691 C18H23O2+ 1 271.1693 -0.62
272.1721 C17[13]CH23O2+ 1 272.1732 -3.71
273.1748 C16[13]C2H23O2+ 1 273.1765 -6.13
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
115.0536 2876 8
117.0691 3740 10
119.0848 4268 12
121.0639 5888 16
128.061 7832 22
129.0689 13420 38
130.0746 2264 6
131.0481 4716 13
131.0845 14112 39
133.0637 28052 79
133.1006 6436 18
134.067 3224 9
135.0794 9516 26
141.0688 16096 45
142.0759 4740 13
143.0844 20692 58
144.056 4412 12
144.0884 2496 7
145.0637 11952 33
145.1004 22920 64
146.0698 1924 5
146.1046 4044 11
147.0792 14712 41
148.0868 8328 23
149.0942 3788 10
152.0609 2484 7
153.0691 5260 14
154.0767 4344 12
155.0844 18984 53
156.0896 4408 12
157.0636 28800 81
157.0998 10904 30
159.0794 46076 130
159.1157 5372 15
160.0828 5668 16
161.0949 9848 27
162.1002 1880 5
165.0686 9916 28
166.0763 10116 28
167.0837 16856 47
168.0905 5064 14
169.1 23544 66
170.0706 1904 5
170.1049 4640 13
171.0792 14284 40
171.1156 14196 40
172.0851 3332 9
172.119 3092 8
173.0947 11596 32
174.101 2016 5
175.1097 2524 7
178.0767 7644 21
179.0843 21224 60
180.0904 8036 22
181.0627 1856 5
181.1001 19548 55
182.1057 5620 15
183.0796 14060 39
183.116 25016 70
184.087 13068 37
184.1194 2812 7
185.0948 27124 76
185.1312 3240 9
186.1024 12660 35
187.1106 18752 53
188.1161 4060 11
189.1267 6140 17
191.0847 2336 6
192.0917 4128 11
193.1005 17744 50
194.1063 5960 16
195.0796 2284 6
195.1161 22124 62
196.0872 5144 14
196.1217 5616 15
197.095 42056 119
197.1313 9332 26
198.1025 33852 95
198.1367 1800 5
199.1111 224640 636
200.1165 45756 129
201.1236 6080 17
205.0998 5928 16
206.1077 4736 13
207.1159 13932 39
208.1197 2836 8
209.0946 3308 9
209.132 15672 44
210.1029 6900 19
210.1354 4008 11
211.1105 34912 98
211.1472 13348 37
212.1177 24864 70
212.1506 2552 7
213.1258 14448 40
214.1346 54036 153
215.1397 13808 39
219.1162 1888 5
220.1239 11736 33
221.1287 2680 7
223.1112 3420 9
223.1472 4460 12
224.1183 16244 46
224.1535 1892 5
225.1267 38136 108
225.1628 5400 15
226.1305 5912 16
227.1426 80772 228
228.1471 20304 57
229.1545 3604 10
233.1317 2496 7
235.1477 25688 72
236.1513 4992 14
237.1268 3060 8
238.1344 28896 81
239.1384 6352 17
242.1293 4252 12
243.135 2524 7
243.174 3500 9
251.1428 2540 7
253.1584 219828 622
254.1618 36164 102
255.1637 3140 8
271.1691 352596 999
272.1721 56772 160
273.1748 5144 14
//
