ACCESSION: MSBNK-UFZ-WANA2243237762PH
RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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: splash10-0a4j-1910000000-cc18bf1b486b9f5a272a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.84
69.0696 C5H9+ 1 69.0699 -3.62
71.0489 C4H7O+ 1 71.0491 -2.98
77.0383 C6H5+ 1 77.0386 -3.88
79.054 C6H7+ 1 79.0542 -2.29
81.0697 C6H9+ 1 81.0699 -2.57
83.049 C5H7O+ 1 83.0491 -2.29
91.0541 C7H7+ 1 91.0542 -1.66
93.0697 C7H9+ 1 93.0699 -1.56
95.0488 C6H7O+ 1 95.0491 -3.22
95.0855 C7H11+ 1 95.0855 -0.26
97.0649 C6H9O+ 1 97.0648 0.92
103.054 C8H7+ 1 103.0542 -2.45
105.0697 C8H9+ 1 105.0699 -1.9
107.0489 C7H7O+ 1 107.0491 -1.86
107.0854 C8H11+ 1 107.0855 -1.37
109.0647 C7H9O+ 1 109.0648 -1.06
115.054 C9H7+ 1 115.0542 -1.99
116.062 C9H8+ 1 116.0621 -0.39
117.0697 C9H9+ 1 117.0699 -1.63
119.0852 C9H11+ 1 119.0855 -2.44
121.0647 C8H9O+ 1 121.0648 -1.14
123.0799 C8H11O+ 1 123.0804 -4.22
128.0618 C10H8+ 1 128.0621 -1.75
129.0696 C10H9+ 1 129.0699 -1.98
130.0777 C10H10+ 1 130.0777 0.27
131.0488 C9H7O+ 1 131.0491 -2.46
131.0853 C10H11+ 1 131.0855 -1.83
132.0568 C9H8O+ 1 132.057 -1.4
133.0646 C9H9O+ 1 133.0648 -1.61
133.101 C10H13+ 1 133.1012 -0.99
135.0802 C9H11O+ 1 135.0804 -1.47
141.0697 C11H9+ 1 141.0699 -1.4
142.0775 C11H10+ 1 142.0777 -1.18
143.0852 C11H11+ 1 143.0855 -2.03
144.0566 C10H8O+ 1 144.057 -2.28
145.0645 C10H9O+ 1 145.0648 -2.06
145.1009 C11H13+ 1 145.1012 -1.59
146.0726 C10H10O+ 1 146.0726 -0.37
147.0801 C10H11O+ 1 147.0804 -2.34
148.0881 C10H12O+ 1 148.0883 -1.3
153.0698 C12H9+ 1 153.0699 -0.56
154.0774 C12H10+ 1 154.0777 -1.95
155.0853 C12H11+ 1 155.0855 -1.75
156.093 C12H12+ 1 156.0934 -2.53
157.0645 C11H9O+ 1 157.0648 -1.98
157.1009 C12H13+ 1 157.1012 -1.55
158.0723 C11H10O+ 1 158.0726 -1.97
159.0802 C11H11O+ 1 159.0804 -1.68
159.1168 C12H15+ 1 159.1168 -0.39
161.096 C11H13O+ 1 161.0961 -0.33
165.0696 C13H9+ 1 165.0699 -1.84
166.0775 C13H10+ 1 166.0777 -1.46
167.0853 C13H11+ 1 167.0855 -1.08
168.0934 C13H12+ 1 168.0934 0.11
169.0646 C12H9O+ 1 169.0648 -1.28
169.1009 C13H13+ 1 169.1012 -1.42
170.0725 C12H10O+ 1 170.0726 -0.55
170.1083 C13H14+ 1 170.109 -4.28
171.0803 C12H11O+ 1 171.0804 -0.81
171.1167 C13H15+ 1 171.1168 -0.59
172.0879 C12H12O+ 1 172.0883 -2.13
173.0959 C12H13O+ 1 173.0961 -1.14
178.0775 C14H10+ 1 178.0777 -1
179.0853 C14H11+ 1 179.0855 -1.16
180.0931 C14H12+ 1 180.0934 -1.57
181.0646 C13H9O+ 1 181.0648 -1.18
181.1009 C14H13+ 1 181.1012 -1.31
182.0725 C13H10O+ 1 182.0726 -0.66
182.1086 C14H14+ 1 182.109 -2.22
183.0801 C13H11O+ 1 183.0804 -1.74
183.1165 C14H15+ 1 183.1168 -1.62
184.0881 C13H12O+ 1 184.0883 -1.14
185.0958 C13H13O+ 1 185.0961 -1.38
185.1323 C14H17+ 1 185.1325 -0.85
186.1037 C13H14O+ 1 186.1039 -1.36
187.1113 C13H15O+ 1 187.1117 -2.58
191.0852 C15H11+ 1 191.0855 -1.52
192.0932 C15H12+ 1 192.0934 -0.87
193.1009 C15H13+ 1 193.1012 -1.57
194.1087 C15H14+ 1 194.109 -1.32
195.0801 C14H11O+ 1 195.0804 -1.65
195.1166 C15H15+ 1 195.1168 -1.39
196.0882 C14H12O+ 1 196.0883 -0.47
197.0959 C14H13O+ 1 197.0961 -1.01
197.1322 C15H17+ 1 197.1325 -1.36
198.1036 C14H14O+ 1 198.1039 -1.53
199.1114 C14H15O+ 1 199.1117 -1.52
200.1192 C14H16O+ 1 200.1196 -1.73
205.1009 C16H13+ 1 205.1012 -1.48
206.1083 C16H14+ 1 206.109 -3.46
207.1164 C16H15+ 1 207.1168 -2.18
209.0958 C15H13O+ 1 209.0961 -1.52
209.1324 C16H17+ 1 209.1325 -0.47
210.1034 C15H14O+ 1 210.1039 -2.52
211.1115 C15H15O+ 1 211.1117 -1.35
211.148 C16H19+ 1 211.1481 -0.52
212.1192 C15H16O+ 1 212.1196 -1.77
213.127 C15H17O+ 1 213.1274 -2.04
214.1347 C15H18O+ 1 214.1352 -2.3
215.1427 C15H19O+ 1 215.143 -1.36
219.1167 C17H15+ 1 219.1168 -0.73
220.1244 C17H16+ 1 220.1247 -1.2
223.1115 C16H15O+ 1 223.1117 -1.27
223.1484 C17H19+ 1 223.1481 1.02
224.1189 C16H16O+ 1 224.1196 -3.02
225.1267 C16H17O+ 1 225.1274 -2.87
227.1426 C16H19O+ 1 227.143 -2.02
235.1476 C18H19+ 1 235.1481 -2.08
237.1268 C17H17O+ 1 237.1274 -2.46
238.1351 C17H18O+ 1 238.1352 -0.46
253.1582 C18H21O+ 1 253.1587 -1.95
271.1687 C18H23O2+ 1 271.1693 -2.13
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
67.054 89382.7 79
69.0696 23710.4 20
71.0489 50940.2 45
77.0383 23791.2 21
79.054 169951.7 150
81.0697 123601.7 109
83.049 485362.9 429
91.0541 275899.9 244
93.0697 157359.3 139
95.0488 47890 42
95.0855 53061.6 46
97.0649 29246.4 25
103.054 32937.7 29
105.0697 364593.6 322
107.0489 633090.6 560
107.0854 111180.2 98
109.0647 107986.8 95
115.054 57416.3 50
116.062 24202.2 21
117.0697 197663.3 174
119.0852 120288.7 106
121.0647 96091.3 85
123.0799 16359.4 14
128.0618 92986.2 82
129.0696 263338.8 233
130.0777 56784.5 50
131.0488 74922.7 66
131.0853 263411 233
132.0568 22763.8 20
133.0646 362037.3 320
133.101 36781.9 32
135.0802 142910.3 126
141.0697 357811.4 316
142.0775 125638.6 111
143.0852 287329.1 254
144.0566 80535.7 71
145.0645 152256.5 134
145.1009 189314.2 167
146.0726 42887.3 37
147.0801 113019.9 100
148.0881 70228.3 62
153.0698 90737.6 80
154.0774 88251.8 78
155.0853 362461.8 320
156.093 85654.5 75
157.0645 404058 357
157.1009 162626.1 143
158.0723 63509.1 56
159.0802 353428.9 312
159.1168 27310.4 24
161.096 74827.9 66
165.0696 235581.4 208
166.0775 213880.5 189
167.0853 307510.2 272
168.0934 131197.9 116
169.0646 35363.1 31
169.1009 303774.2 268
170.0725 37947.9 33
170.1083 20783.6 18
171.0803 166686.8 147
171.1167 83669.6 74
172.0879 25195 22
173.0959 71070.9 62
178.0775 147880 130
179.0853 262272 232
180.0931 117527.2 104
181.0646 23817.3 21
181.1009 298479.1 264
182.0725 38948 34
182.1086 53719.9 47
183.0801 143688.4 127
183.1165 188972.2 167
184.0881 158172.9 139
185.0958 338242.3 299
185.1323 22468.9 19
186.1037 171558.7 151
187.1113 71599.4 63
191.0852 47950.1 42
192.0932 94821.6 83
193.1009 117425.9 103
194.1087 53960.3 47
195.0801 49280.9 43
195.1166 160471.7 142
196.0882 71141.2 62
197.0959 256969.8 227
197.1322 41474.3 36
198.1036 241677.2 213
199.1114 1128681.6 999
200.1192 273522.5 242
205.1009 79146.4 70
206.1083 31205.5 27
207.1164 115310.4 102
209.0958 72602.5 64
209.1324 76485.3 67
210.1034 60538.8 53
211.1115 116031.3 102
211.148 48096.9 42
212.1192 136331.2 120
213.127 115780.4 102
214.1347 312807.6 276
215.1427 31317.1 27
219.1167 33544.4 29
220.1244 67648.1 59
223.1115 63007.6 55
223.1484 19131 16
224.1189 67162.1 59
225.1267 130918.1 115
227.1426 209774.8 185
235.1476 77187.5 68
237.1268 77031.8 68
238.1351 159571.2 141
253.1582 217268.5 192
271.1687 70905 62
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