ACCESSION: MSBNK-UFZ-WANA224313D9F1PH
RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
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 50 % (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 10.772 min
MS$FOCUSED_ION: BASE_PEAK 271.1695
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15803435
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: splash10-00di-0590000000-ba827f8ca746b56f8b50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.98
79.054 C6H7+ 1 79.0542 -2.44
81.0698 C6H9+ 1 81.0699 -1.49
83.049 C5H7O+ 1 83.0491 -2.15
85.0645 C5H9O+ 1 85.0648 -3.78
91.0541 C7H7+ 1 91.0542 -0.97
93.0697 C7H9+ 1 93.0699 -1.46
95.0854 C7H11+ 1 95.0855 -1.54
97.0648 C6H9O+ 1 97.0648 -0.27
105.0698 C8H9+ 1 105.0699 -0.86
107.0489 C7H7O+ 1 107.0491 -2.2
107.0854 C8H11+ 1 107.0855 -1.57
109.0646 C7H9O+ 1 109.0648 -1.47
109.1011 C8H13+ 1 109.1012 -1.13
111.0802 C7H11O+ 1 111.0804 -1.92
117.0696 C9H9+ 1 117.0699 -2.03
119.0855 C9H11+ 1 119.0855 -0.14
121.0645 C8H9O+ 1 121.0648 -2.4
121.1008 C9H13+ 1 121.1012 -2.85
125.0956 C8H13O+ 1 125.0961 -3.74
129.0695 C10H9+ 1 129.0699 -3.17
131.0854 C10H11+ 1 131.0855 -1.02
133.0646 C9H9O+ 1 133.0648 -1.51
133.101 C10H13+ 1 133.1012 -1.23
135.0803 C9H11O+ 1 135.0804 -1.27
141.0696 C11H9+ 1 141.0699 -2.19
143.0853 C11H11+ 1 143.0855 -1.84
145.0646 C10H9O+ 1 145.0648 -1.65
145.1009 C11H13+ 1 145.1012 -1.61
147.0801 C10H11O+ 1 147.0804 -2.46
148.088 C10H12O+ 1 148.0883 -1.73
149.0957 C10H13O+ 1 149.0961 -2.33
155.0852 C12H11+ 1 155.0855 -1.86
157.0645 C11H9O+ 1 157.0648 -2.09
157.1012 C12H13+ 1 157.1012 -0.01
159.0802 C11H11O+ 1 159.0804 -1.6
159.1168 C12H15+ 1 159.1168 -0.21
161.0959 C11H13O+ 1 161.0961 -0.92
163.1125 C11H15O+ 1 163.1117 4.5
165.0698 C13H9+ 1 165.0699 -0.24
167.0854 C13H11+ 1 167.0855 -0.7
169.1009 C13H13+ 1 169.1012 -1.4
171.0802 C12H11O+ 1 171.0804 -1.33
171.1166 C13H15+ 1 171.1168 -1.2
173.0957 C12H13O+ 1 173.0961 -2.18
175.1115 C12H15O+ 1 175.1117 -1.36
178.0775 C14H10+ 1 178.0777 -1.12
179.0853 C14H11+ 1 179.0855 -1.36
181.101 C14H13+ 1 181.1012 -0.99
183.0802 C13H11O+ 1 183.0804 -1.58
183.1166 C14H15+ 1 183.1168 -1.29
184.0883 C13H12O+ 1 184.0883 0.26
185.0958 C13H13O+ 1 185.0961 -1.46
185.1319 C14H17+ 1 185.1325 -3.32
186.1036 C13H14O+ 1 186.1039 -1.93
187.1114 C13H15O+ 1 187.1117 -1.58
189.127 C13H17O+ 1 189.1274 -2.03
193.1009 C15H13+ 1 193.1012 -1.6
194.1086 C15H14+ 1 194.109 -1.89
195.1166 C15H15+ 1 195.1168 -1.09
196.0875 C14H12O+ 1 196.0883 -3.91
197.0959 C14H13O+ 1 197.0961 -0.93
197.1324 C15H17+ 1 197.1325 -0.43
198.1036 C14H14O+ 1 198.1039 -1.46
199.1114 C14H15O+ 1 199.1117 -1.59
200.1194 C14H16O+ 1 200.1196 -0.73
201.1275 C14H17O+ 1 201.1274 0.49
205.1007 C16H13+ 1 205.1012 -2.57
206.1088 C16H14+ 1 206.109 -0.99
207.1166 C16H15+ 1 207.1168 -1.04
209.1322 C16H17+ 1 209.1325 -1.22
210.103 C15H14O+ 1 210.1039 -4.58
211.1114 C15H15O+ 1 211.1117 -1.66
211.1479 C16H19+ 1 211.1481 -1.19
212.1192 C15H16O+ 1 212.1196 -1.71
213.1271 C15H17O+ 1 213.1274 -1.48
214.1348 C15H18O+ 1 214.1352 -1.96
215.1429 C15H19O+ 1 215.143 -0.59
220.1243 C17H16+ 1 220.1247 -1.75
223.1477 C17H19+ 1 223.1481 -2.11
224.1192 C16H16O+ 1 224.1196 -1.58
225.127 C16H17O+ 1 225.1274 -1.63
225.1638 C17H21+ 1 225.1638 0.23
227.1427 C16H19O+ 1 227.143 -1.4
228.1508 C16H20O+ 1 228.1509 -0.18
235.1478 C18H19+ 1 235.1481 -1.34
238.1352 C17H18O+ 1 238.1352 0.09
242.13 C16H18O2+ 1 242.1301 -0.47
243.1745 C17H23O+ 1 243.1743 0.82
251.1431 C18H19O+ 1 251.143 0.06
253.1584 C18H21O+ 1 253.1587 -1.25
271.1689 C18H23O2+ 1 271.1693 -1.3
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
67.0539 3814.8 5
79.054 5950.6 8
81.0698 6622.5 8
83.049 32372.3 43
85.0645 2064.8 2
91.0541 3119.6 4
93.0697 8144.1 11
95.0854 8076.5 10
97.0648 2432.4 3
105.0698 9171.3 12
107.0489 17171.4 23
107.0854 14787.8 20
109.0646 5628.1 7
109.1011 2160.7 2
111.0802 1719.9 2
117.0696 4015.9 5
119.0855 5263.7 7
121.0645 11611 15
121.1008 2147 2
125.0956 2045.7 2
129.0695 5187.2 7
131.0854 8529 11
133.0646 29173.9 39
133.101 9199.4 12
135.0803 8885.1 12
141.0696 6468.4 8
143.0853 15390.1 20
145.0646 9045.7 12
145.1009 23319.4 31
147.0801 12242.1 16
148.088 5961 8
149.0957 5802 7
155.0852 8377.9 11
157.0645 17198.8 23
157.1012 7470.1 10
159.0802 47232 63
159.1168 4809.4 6
161.0959 10688.2 14
163.1125 1687.4 2
165.0698 1882.6 2
167.0854 7364.2 9
169.1009 15832.3 21
171.0802 7690 10
171.1166 16444.3 22
173.0957 10596.7 14
175.1115 2138.1 2
178.0775 1455.9 1
179.0853 12222.5 16
181.101 8251.9 11
183.0802 11246.4 15
183.1166 17122.2 23
184.0883 5728.2 7
185.0958 18385.5 24
185.1319 1582.7 2
186.1036 4814.6 6
187.1114 17594.5 23
189.127 15247.8 20
193.1009 15060 20
194.1086 1864.6 2
195.1166 19167.5 25
196.0875 1651.2 2
197.0959 42852.7 58
197.1324 7706.3 10
198.1036 20930.7 28
199.1114 205129.8 277
200.1194 8221.5 11
201.1275 3063 4
205.1007 2451.2 3
206.1088 2825.8 3
207.1166 8673.7 11
209.1322 16387.5 22
210.103 2986.2 4
211.1114 38892.7 52
211.1479 14377.6 19
212.1192 15274 20
213.1271 9547.5 12
214.1348 36048.4 48
215.1429 8528.7 11
220.1243 5869.4 7
223.1477 2725.1 3
224.1192 9783.7 13
225.127 38855.7 52
225.1638 6564.2 8
227.1427 78846.5 106
228.1508 3338.7 4
235.1478 27114.4 36
238.1352 16428.5 22
242.13 5114.2 6
243.1745 6528.6 8
251.1431 2266 3
253.1584 294518.8 398
271.1689 737886.8 999
//
