ACCESSION: MSBNK-Athens_Univ-AU282406
RECORD_TITLE: Trenbolone; LC-ESI-QTOF; MS2; CE: Ramp 20.6-30.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.6-30.8 eV
AC$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 8.946 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$FOCUSED_ION: BASE_PEAK 271.1694
MS$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: splash10-00di-0390000000-dca92298a3d8b6f3e9a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0535 C5H7+ 1 67.0542 -11.45
79.0536 C6H7+ 1 79.0542 -8.05
81.0694 C6H9+ 1 81.0699 -5.4
83.0488 C5H7O+ 1 83.0491 -4.07
91.0541 C7H7+ 1 91.0542 -1.56
93.07 C7H9+ 1 93.0699 1.86
95.0857 C7H11+ 1 95.0855 1.33
105.0709 C8H9+ 1 105.0699 10.03
107.0502 C7H7O+ 1 107.0491 9.45
107.0862 C8H11+ 1 107.0855 6.11
119.0856 C9H11+ 1 119.0855 0.75
121.0647 C8H9O+ 1 121.0648 -0.61
129.0691 C10H9+ 1 129.0699 -6.1
131.0848 C10H11+ 1 131.0855 -5.6
133.0642 C9H9O+ 1 133.0648 -4.74
133.1007 C10H13+ 1 133.1012 -3.8
135.08 C9H11O+ 1 135.0804 -3.13
141.0688 C11H9+ 1 141.0699 -7.63
143.0849 C11H11+ 1 143.0855 -4.67
145.0634 C10H9O+ 1 145.0648 -9.3
145.1004 C11H13+ 1 145.1012 -5.67
147.0794 C10H11O+ 1 147.0804 -7.02
148.0873 C10H12O+ 1 148.0883 -6.2
155.0842 C12H11+ 1 155.0855 -8.29
157.0636 C11H9O+ 1 157.0648 -7.41
157.1 C12H13+ 1 157.1012 -7.3
159.0797 C11H11O+ 1 159.0804 -4.9
161.0949 C11H13O+ 1 161.0961 -7.67
165.0688 C13H9+ 1 165.0699 -6.27
166.0767 C13H10+ 1 166.0777 -6.29
167.0846 C13H11+ 1 167.0855 -5.83
169.1001 C13H13+ 1 169.1012 -6.64
171.0792 C12H11O+ 1 171.0804 -7.25
171.1159 C13H15+ 1 171.1168 -5.43
173.0951 C12H13O+ 1 173.0961 -5.89
179.0845 C14H11+ 1 179.0855 -5.57
180.0914 C14H12+ 1 180.0934 -10.99
181.1001 C14H13+ 1 181.1012 -6.06
183.0794 C13H11O+ 1 183.0804 -5.46
183.1158 C14H15+ 1 183.1168 -5.62
184.0872 C13H12O+ 1 184.0883 -5.53
185.095 C13H13O+ 1 185.0961 -5.78
186.1025 C13H14O+ 1 186.1039 -7.68
187.1107 C13H15O+ 1 187.1117 -5.75
189.1265 C13H17O+ 1 189.1274 -4.48
193.1002 C15H13+ 1 193.1012 -5.11
195.1157 C15H15+ 1 195.1168 -5.58
197.0952 C14H13O+ 1 197.0961 -4.78
197.1318 C15H17+ 1 197.1325 -3.61
198.1028 C14H14O+ 1 198.1039 -5.74
199.111 C14H15O+ 1 199.1117 -3.48
200.1161 C13[13]CH15O+ 1 200.1156 2.27
201.1231 C14H17O+ 1 201.1274 -21.46
207.116 C16H15+ 1 207.1168 -3.9
209.1318 C16H17+ 1 209.1325 -3.09
211.1112 C15H15O+ 1 211.1117 -2.64
211.1473 C16H19+ 1 211.1481 -3.89
212.118 C15H16O+ 1 212.1196 -7.51
213.1256 C15H17O+ 1 213.1274 -8.5
214.1349 C15H18O+ 1 214.1352 -1.29
215.1405 C14[13]CH18O+ 1 215.1391 6.19
220.1244 C17H16+ 1 220.1247 -1.04
224.1189 C16H16O+ 1 224.1196 -3.11
225.1267 C16H17O+ 1 225.1274 -3.05
227.1428 C16H19O+ 1 227.143 -1.22
228.1477 C15[13]CH19O+ 1 228.1469 3.35
235.1477 C18H19+ 1 235.1481 -1.94
238.1348 C17H18O+ 1 238.1352 -1.74
253.1588 C18H21O+ 1 253.1587 0.41
254.162 C17[13]CH21O+ 1 254.1626 -2.2
271.1697 C18H23O2+ 1 271.1693 1.51
272.1731 C17[13]CH23O2+ 1 272.1732 -0.23
273.1763 C16[13]C2H23O2+ 1 273.1765 -0.89
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
67.0535 4024 6
79.0536 5640 8
81.0694 6980 10
83.0488 28972 43
91.0541 4724 7
93.07 7512 11
95.0857 5096 7
105.0709 6232 9
107.0502 12256 18
107.0862 6220 9
119.0856 3828 5
121.0647 4880 7
129.0691 5936 8
131.0848 7812 11
133.0642 14968 22
133.1007 4260 6
135.08 6004 9
141.0688 5812 8
143.0849 9800 14
145.0634 5736 8
145.1004 12384 18
147.0794 6956 10
148.0873 3460 5
155.0842 7756 11
157.0636 14164 21
157.1 5436 8
159.0797 26408 39
161.0949 5644 8
165.0688 3916 5
166.0767 3372 5
167.0846 7848 11
169.1001 10788 16
171.0792 8884 13
171.1159 7372 11
173.0951 5316 8
179.0845 12720 19
180.0914 3904 5
181.1001 10496 15
183.0794 8220 12
183.1158 11412 17
184.0872 6428 9
185.095 14400 21
186.1025 5492 8
187.1107 9904 14
189.1265 8804 13
193.1002 7612 11
195.1157 9544 14
197.0952 29552 44
197.1318 4564 6
198.1028 17664 26
199.111 136104 205
200.1161 27708 41
201.1231 3648 5
207.116 7808 11
209.1318 9268 13
211.1112 25380 38
211.1473 8296 12
212.118 15272 23
213.1256 7588 11
214.1349 30060 45
215.1405 7140 10
220.1244 4896 7
224.1189 7324 11
225.1267 23432 35
227.1428 48596 73
228.1477 10476 15
235.1477 14112 21
238.1348 15544 23
253.1588 165656 250
254.162 30696 46
271.1697 661448 999
272.1731 127188 192
273.1763 10648 16
//
