ACCESSION: MSBNK-CASMI_2016-SM874601
RECORD_TITLE: Trenbolone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8746
CH$NAME: Trenbolone
CH$NAME: 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$EXACT_MASS: 270.16198
CH$SMILES: CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3
CH$LINK: CAS
80657-17-6
CH$LINK: PUBCHEM
CID:4092426
CH$LINK: INCHIKEY
MEHHPFQKXOUFFV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3306758
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.781 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.1689
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0390000000-25cecb1c4785e7bffd56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0545 C4H7+ 1 55.0542 4.78
67.0543 C5H7+ 1 67.0542 1.75
69.07 C5H9+ 1 69.0699 1.83
79.0543 C6H7+ 1 79.0542 0.82
81.0699 C6H9+ 1 81.0699 0.75
83.0492 C5H7O+ 1 83.0491 0.52
85.0648 C5H9O+ 1 85.0648 -0.13
91.0543 C7H7+ 1 91.0542 0.42
93.0699 C7H9+ 1 93.0699 0.62
95.0856 C7H11+ 1 95.0855 0.91
97.0649 C6H9O+ 1 97.0648 1.52
105.0699 C8H9+ 1 105.0699 0.26
107.0492 C7H7O+ 1 107.0491 0.63
107.0856 C8H11+ 1 107.0855 0.63
109.0649 C7H9O+ 1 109.0648 0.77
109.1012 C8H13+ 1 109.1012 0.21
117.0699 C9H9+ 1 117.0699 0.41
119.0856 C9H11+ 1 119.0855 0.8
121.0648 C8H9O+ 1 121.0648 0.42
121.1012 C9H13+ 1 121.1012 0.23
123.0806 C8H11O+ 1 123.0804 0.93
128.0623 C10H8+ 1 128.0621 1.84
129.0699 C10H9+ 1 129.0699 0.52
131.0856 C10H11+ 1 131.0855 0.48
133.0648 C9H9O+ 1 133.0648 0.39
133.1013 C10H13+ 1 133.1012 0.79
135.0805 C9H11O+ 1 135.0804 0.36
141.0698 C11H9+ 1 141.0699 -0.37
143.0856 C11H11+ 1 143.0855 0.48
145.0649 C10H9O+ 1 145.0648 0.74
145.1012 C11H13+ 1 145.1012 0.26
147.0805 C10H11O+ 1 147.0804 0.62
148.0882 C10H12O+ 1 148.0883 -0.16
149.0962 C10H13O+ 1 149.0961 0.69
155.0855 C12H11+ 1 155.0855 0.08
156.0934 C12H12+ 1 156.0934 0.1
157.0649 C11H9O+ 1 157.0648 0.66
157.1013 C12H13+ 1 157.1012 0.8
159.0805 C11H11O+ 1 159.0804 0.41
159.1168 C12H15+ 1 159.1168 0.07
161.0962 C11H13O+ 1 161.0961 0.83
165.0699 C13H9+ 1 165.0699 0.37
166.0778 C13H10+ 1 166.0777 0.76
167.0856 C13H11+ 1 167.0855 0.69
168.0935 C13H12+ 1 168.0934 1.16
169.1012 C13H13+ 1 169.1012 0.36
171.0806 C12H11O+ 1 171.0804 0.81
171.1169 C13H15+ 1 171.1168 0.67
173.0963 C12H13O+ 1 173.0961 1.28
178.0779 C14H10+ 1 178.0777 1.37
179.0856 C14H11+ 1 179.0855 0.45
180.0937 C14H12+ 1 180.0934 1.74
181.1012 C14H13+ 1 181.1012 0.4
183.0805 C13H11O+ 1 183.0804 0.06
183.117 C14H15+ 1 183.1168 0.85
184.0884 C13H12O+ 1 184.0883 0.66
185.0963 C13H13O+ 1 185.0961 1.01
185.1325 C14H17+ 1 185.1325 0.22
186.1042 C13H14O+ 1 186.1039 1.76
187.1119 C13H15O+ 1 187.1117 0.63
189.1275 C13H17O+ 1 189.1274 0.34
192.0932 C15H12+ 1 192.0934 -1.01
193.1013 C15H13+ 1 193.1012 0.59
194.109 C15H14+ 1 194.109 0.14
195.117 C15H15+ 1 195.1168 1.02
196.088 C14H12O+ 1 196.0883 -1.41
196.1248 C15H16+ 1 196.1247 0.72
197.0962 C14H13O+ 1 197.0961 0.78
197.1326 C15H17+ 1 197.1325 0.74
198.104 C14H14O+ 1 198.1039 0.42
199.1119 C14H15O+ 1 199.1117 0.59
200.1196 C14H16O+ 1 200.1196 -0.08
205.1014 C16H13+ 1 205.1012 1.18
206.1091 C16H14+ 1 206.109 0.45
207.117 C16H15+ 1 207.1168 1.06
209.1326 C16H17+ 1 209.1325 0.81
210.1046 C15H14O+ 1 210.1039 3.26
211.1118 C15H15O+ 1 211.1117 0.45
211.1483 C16H19+ 1 211.1481 0.78
212.1197 C15H16O+ 1 212.1196 0.4
213.1273 C15H17O+ 1 213.1274 -0.22
214.1353 C15H18O+ 1 214.1352 0.59
215.1431 C15H19O+ 1 215.143 0.47
220.1247 C17H16+ 1 220.1247 0.4
223.1122 C16H15O+ 1 223.1117 2.01
223.1483 C17H19+ 1 223.1481 0.74
224.1199 C16H16O+ 1 224.1196 1.41
225.1275 C16H17O+ 1 225.1274 0.68
225.1637 C17H21+ 1 225.1638 -0.24
227.1431 C16H19O+ 1 227.143 0.39
228.1517 C16H20O+ 1 228.1509 3.82
233.1323 C18H17+ 1 233.1325 -0.83
235.1482 C18H19+ 1 235.1481 0.52
238.1353 C17H18O+ 1 238.1352 0.49
242.1301 C16H18O2+ 1 242.1301 -0.01
243.1743 C17H23O+ 1 243.1743 -0.09
253.1588 C18H21O+ 1 253.1587 0.62
271.1694 C18H23O2+ 1 271.1693 0.52
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
55.0545 493618.9 1
67.0543 1257593.9 3
69.07 477913.3 1
79.0543 1292078.9 3
81.0699 1613012.8 4
83.0492 6625531.5 20
85.0648 508912.9 1
91.0543 1752163.9 5
93.0699 1605280.2 4
95.0856 1275394.5 3
97.0649 487889.2 1
105.0699 2374857.2 7
107.0492 5065510.5 15
107.0856 2142533.8 6
109.0649 1094317.9 3
109.1012 691580.6 2
117.0699 1404994.1 4
119.0856 1444325.1 4
121.0648 2567083.2 7
121.1012 416514.3 1
123.0806 341790.6 1
128.0623 416691 1
129.0699 1712523.9 5
131.0856 2618201 8
133.0648 5277502 16
133.1013 1377906.9 4
135.0805 1558952.6 4
141.0698 2082928.4 6
143.0856 3343907.5 10
145.0649 1677935.2 5
145.1012 4141166.2 12
147.0805 2152646.8 6
148.0882 978890.1 2
149.0962 374995.6 1
155.0855 2422786.5 7
156.0934 342110.6 1
157.0649 4713071 14
157.1013 1582649.6 4
159.0805 6790624 20
159.1168 645257.4 1
161.0962 1550965.2 4
165.0699 1023445.2 3
166.0778 739395 2
167.0856 2249928.5 6
168.0935 422042.6 1
169.1012 3343907.8 10
171.0806 1770548.6 5
171.1169 2040556.4 6
173.0963 1705692.4 5
178.0779 1059697 3
179.0856 3498008.2 10
180.0937 601812.3 1
181.1012 2259684 6
183.0805 1585444.2 4
183.117 3200414 9
184.0884 1333619 4
185.0963 3068061.5 9
185.1325 424152.9 1
186.1042 917385.4 2
187.1119 1942245.4 5
189.1275 1871009.2 5
192.0932 622929.2 1
193.1013 2757956.8 8
194.109 509963.6 1
195.117 3040054 9
196.088 468989.1 1
196.1248 394668.5 1
197.0962 7066287.5 21
197.1326 1243393.2 3
198.104 3734223.5 11
199.1119 26707498 81
200.1196 2080219.2 6
205.1014 623869.1 1
206.1091 434828.7 1
207.117 1959307.9 5
209.1326 2420753 7
210.1046 550215.4 1
211.1118 5354470.5 16
211.1483 1916632.5 5
212.1197 2203921.5 6
213.1273 1395703.9 4
214.1353 4561638.5 13
215.1431 786429.9 2
220.1247 1314835.1 4
223.1122 413532.4 1
223.1483 587415.3 1
224.1199 1862554.4 5
225.1275 4725279.5 14
225.1637 999003.8 3
227.1431 10727225 32
228.1517 580968.3 1
233.1323 354478.8 1
235.1482 4101386.2 12
238.1353 3538947 10
242.1301 384592.5 1
243.1743 922385.9 2
253.1588 35006552 107
271.1694 326499712 999
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