ACCESSION: MSBNK-UFZ-WANA2243213166PH
RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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: 270.161979944
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
CH$LINK: COMPTOX
DTXSID0034192
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.670 min
MS$FOCUSED_ION: BASE_PEAK 271.1693
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15699972
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0k9t-1930000000-726ccb34e80b28e45651
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0333 C3H5O+ 1 57.0335 -3.46
67.054 C5H7+ 1 67.0542 -3.38
69.0697 C5H9+ 1 69.0699 -1.85
71.0489 C4H7O+ 1 71.0491 -3.2
77.0383 C6H5+ 1 77.0386 -3.09
79.0541 C6H7+ 1 79.0542 -1.61
81.0698 C6H9+ 1 81.0699 -1.44
83.049 C5H7O+ 1 83.0491 -1.47
91.0541 C7H7+ 1 91.0542 -1.24
93.0698 C7H9+ 1 93.0699 -1.23
95.049 C6H7O+ 1 95.0491 -1.05
95.0854 C7H11+ 1 95.0855 -1.54
97.0648 C6H9O+ 1 97.0648 -0.42
103.054 C8H7+ 1 103.0542 -1.78
105.0698 C8H9+ 1 105.0699 -1.02
107.049 C7H7O+ 1 107.0491 -1.07
107.0854 C8H11+ 1 107.0855 -1.37
109.0647 C7H9O+ 1 109.0648 -1.13
109.1011 C8H13+ 1 109.1012 -0.37
115.0545 C9H7+ 1 115.0542 2.38
117.0698 C9H9+ 1 117.0699 -0.85
119.0855 C9H11+ 1 119.0855 -0.46
121.0647 C8H9O+ 1 121.0648 -0.82
121.101 C9H13+ 1 121.1012 -1.33
123.0803 C8H11O+ 1 123.0804 -1
128.062 C10H8+ 1 128.0621 -0.44
129.0697 C10H9+ 1 129.0699 -1.27
130.0775 C10H10+ 1 130.0777 -1.26
131.049 C9H7O+ 1 131.0491 -0.71
131.0854 C10H11+ 1 131.0855 -1.01
133.0647 C9H9O+ 1 133.0648 -0.81
133.101 C10H13+ 1 133.1012 -1.56
135.0804 C9H11O+ 1 135.0804 -0.67
141.0697 C11H9+ 1 141.0699 -1.07
142.0775 C11H10+ 1 142.0777 -1.72
143.0854 C11H11+ 1 143.0855 -1.07
144.0568 C10H8O+ 1 144.057 -1.12
145.0647 C10H9O+ 1 145.0648 -0.9
145.101 C11H13+ 1 145.1012 -0.96
146.072 C10H10O+ 1 146.0726 -4.55
147.0803 C10H11O+ 1 147.0804 -1.2
148.0881 C10H12O+ 1 148.0883 -0.88
149.096 C10H13O+ 1 149.0961 -0.68
152.0621 C12H8+ 1 152.0621 0.55
153.0699 C12H9+ 1 153.0699 -0.16
154.0776 C12H10+ 1 154.0777 -0.96
155.0854 C12H11+ 1 155.0855 -0.96
156.093 C12H12+ 1 156.0934 -1.94
157.0647 C11H9O+ 1 157.0648 -0.81
157.1011 C12H13+ 1 157.1012 -0.77
158.0722 C11H10O+ 1 158.0726 -2.36
159.0803 C11H11O+ 1 159.0804 -1.1
159.1165 C12H15+ 1 159.1168 -2.02
161.0959 C11H13O+ 1 161.0961 -0.9
165.0698 C13H9+ 1 165.0699 -0.64
166.0776 C13H10+ 1 166.0777 -0.72
167.0854 C13H11+ 1 167.0855 -0.9
168.0931 C13H12+ 1 168.0934 -1.34
169.0646 C12H9O+ 1 169.0648 -1.28
169.101 C13H13+ 1 169.1012 -0.79
170.0725 C12H10O+ 1 170.0726 -0.91
170.1082 C13H14+ 1 170.109 -4.9
171.0803 C12H11O+ 1 171.0804 -0.99
171.1167 C13H15+ 1 171.1168 -0.59
172.0875 C12H12O+ 1 172.0883 -4.52
173.096 C12H13O+ 1 173.0961 -0.44
175.1111 C12H15O+ 1 175.1117 -3.83
178.0777 C14H10+ 1 178.0777 -0.05
179.0854 C14H11+ 1 179.0855 -0.48
180.0933 C14H12+ 1 180.0934 -0.47
181.101 C14H13+ 1 181.1012 -0.8
182.0727 C13H10O+ 1 182.0726 0.43
182.1087 C14H14+ 1 182.109 -1.46
183.0803 C13H11O+ 1 183.0804 -0.65
183.1167 C14H15+ 1 183.1168 -0.78
184.0882 C13H12O+ 1 184.0883 -0.48
185.096 C13H13O+ 1 185.0961 -0.39
185.1326 C14H17+ 1 185.1325 0.72
186.1038 C13H14O+ 1 186.1039 -0.62
187.1115 C13H15O+ 1 187.1117 -1.03
189.1273 C13H17O+ 1 189.1274 -0.52
191.0851 C15H11+ 1 191.0855 -2.16
192.0932 C15H12+ 1 192.0934 -0.95
193.1011 C15H13+ 1 193.1012 -0.23
194.109 C15H14+ 1 194.109 -0.06
195.0802 C14H11O+ 1 195.0804 -1.11
195.1167 C15H15+ 1 195.1168 -0.45
196.0882 C14H12O+ 1 196.0883 -0.47
196.1247 C15H16+ 1 196.1247 0.49
197.096 C14H13O+ 1 197.0961 -0.46
197.1324 C15H17+ 1 197.1325 -0.35
198.1039 C14H14O+ 1 198.1039 0.08
199.1116 C14H15O+ 1 199.1117 -0.91
200.1197 C14H16O+ 1 200.1196 0.48
201.128 C14H17O+ 1 201.1274 2.91
205.1011 C16H13+ 1 205.1012 -0.28
206.1089 C16H14+ 1 206.109 -0.5
207.1167 C16H15+ 1 207.1168 -0.63
209.0961 C15H13O+ 1 209.0961 0.01
209.1322 C16H17+ 1 209.1325 -1.2
210.1038 C15H14O+ 1 210.1039 -0.56
211.1115 C15H15O+ 1 211.1117 -0.92
211.148 C16H19+ 1 211.1481 -0.81
212.1195 C15H16O+ 1 212.1196 -0.11
213.1274 C15H17O+ 1 213.1274 0.04
214.135 C15H18O+ 1 214.1352 -1.16
219.1167 C17H15+ 1 219.1168 -0.66
220.1246 C17H16+ 1 220.1247 -0.37
223.1114 C16H15O+ 1 223.1117 -1.74
223.1479 C17H19+ 1 223.1481 -0.82
224.1194 C16H16O+ 1 224.1196 -0.78
225.1272 C16H17O+ 1 225.1274 -0.83
225.1638 C17H21+ 1 225.1638 0.21
227.1428 C16H19O+ 1 227.143 -1.01
235.1479 C18H19+ 1 235.1481 -0.85
237.1271 C17H17O+ 1 237.1274 -1.43
238.135 C17H18O+ 1 238.1352 -0.72
242.1301 C16H18O2+ 1 242.1301 -0.21
243.1369 C16H19O2+ 1 243.138 -4.16
251.1433 C18H19O+ 1 251.143 1.19
253.1585 C18H21O+ 1 253.1587 -0.87
271.169 C18H23O2+ 1 271.1693 -0.78
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
57.0333 10493.1 16
67.054 31620.4 48
69.0697 11294.1 17
71.0489 12219.4 18
77.0383 6781.7 10
79.0541 55978.9 85
81.0698 62315.8 95
83.049 193333.2 295
91.0541 83824.7 128
93.0698 64390.7 98
95.049 10171.8 15
95.0854 35898.4 54
97.0648 14502 22
103.054 8532.1 13
105.0698 118862.5 181
107.049 234928.8 359
107.0854 67731 103
109.0647 41357.7 63
109.1011 10870.4 16
115.0545 8490.4 12
117.0698 62699.1 95
119.0855 48459.7 74
121.0647 60712.1 92
121.101 14284.8 21
123.0803 10098 15
128.062 21107.8 32
129.0697 85249 130
130.0775 14025.4 21
131.049 20925.4 32
131.0854 109904 168
133.0647 183737.6 281
133.101 38967.1 59
135.0804 74897.7 114
141.0697 93504.4 143
142.0775 22745.4 34
143.0854 124073.8 189
144.0568 24692 37
145.0647 64565.2 98
145.101 145558.9 222
146.072 12706.2 19
147.0803 59580.3 91
148.0881 40155 61
149.096 11544.5 17
152.0621 4707.7 7
153.0699 22280.3 34
154.0776 23209.2 35
155.0854 119666.4 183
156.093 19908.3 30
157.0647 164106.1 251
157.1011 62506.9 95
158.0722 23174.1 35
159.0803 215547.8 329
159.1165 18335 28
161.0959 53365.8 81
165.0698 52839.8 80
166.0776 55380.1 84
167.0854 97420.4 149
168.0931 38368.2 58
169.0646 6231 9
169.101 118999.7 182
170.0725 12072.1 18
170.1082 10262.2 15
171.0803 78920.7 120
171.1167 58289.5 89
172.0875 7743.5 11
173.096 39986.2 61
175.1111 5473.9 8
178.0777 43536.9 66
179.0854 100806.8 154
180.0933 30838.1 47
181.101 125735.5 192
182.0727 12880.4 19
182.1087 24115.6 36
183.0803 59708.1 91
183.1167 103954.5 159
184.0882 61744.8 94
185.096 127586.9 195
185.1326 11219.8 17
186.1038 63898.1 97
187.1115 52765.8 80
189.1273 8152.6 12
191.0851 10136 15
192.0932 26798.8 40
193.1011 68627.7 104
194.109 23231.8 35
195.0802 14044.2 21
195.1167 89860.3 137
196.0882 20970.8 32
196.1247 18606.8 28
197.096 142081.4 217
197.1324 31575.7 48
198.1039 140496.7 214
199.1116 653013.2 999
200.1197 142451 217
201.128 9323.9 14
205.1011 27637.9 42
206.1089 13047.3 19
207.1167 54446.4 83
209.0961 23319 35
209.1322 52416.8 80
210.1038 29029.2 44
211.1115 103271.6 157
211.148 49086.5 75
212.1195 86242.5 131
213.1274 50778.2 77
214.135 226482.4 346
219.1167 8125.4 12
220.1246 42782.4 65
223.1114 21806.9 33
223.1479 14021.4 21
224.1194 49322.4 75
225.1272 106129.6 162
225.1638 10612.3 16
227.1428 235677.2 360
235.1479 77358 118
237.1271 23280.2 35
238.135 122836.9 187
242.1301 8174.6 12
243.1369 4144.2 6
251.1433 5199.5 7
253.1585 337060.9 515
271.169 205584.7 314
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