ACCESSION: MSBNK-Athens_Univ-AU280202
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; CE: 20 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 2802
CH$NAME: Testosterone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H28O2
CH$EXACT_MASS: 288.2089301
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
CH$LINK: CAS
58-22-0
CH$LINK: CHEBI
17347
CH$LINK: KEGG
D00075
CH$LINK: LIPIDMAPS
LMST02020002
CH$LINK: PUBCHEM
CID:6013
CH$LINK: INCHIKEY
MUMGGOZAMZWBJJ-DYKIIFRCSA-N
CH$LINK: CHEMSPIDER
5791
CH$LINK: COMPTOX
DTXSID8022371
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 9.853 min
AC$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 289.216
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$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$SPLASH: splash10-000i-0190000000-058ff6033d0adbbc3bbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.1008 C9H13+ 1 121.1012 -3.48
123.0798 C8H11O+ 1 123.0804 -5.26
133.1009 C10H13+ 1 133.1012 -2.36
135.1159 C10H15+ 1 135.1168 -6.93
145.0996 C11H13+ 1 145.1012 -10.78
147.1155 C11H15+ 1 147.1168 -9.29
157.0994 C12H13+ 1 157.1012 -11.18
159.1156 C12H15+ 1 159.1168 -7.42
161.1315 C12H17+ 1 161.1325 -6.33
163.1104 C11H15O+ 1 163.1117 -8.31
163.1467 C12H19+ 1 163.1481 -8.67
171.1156 C13H15+ 1 171.1168 -7.16
173.1308 C13H17+ 1 173.1325 -9.73
175.1464 C13H19+ 1 175.1481 -9.92
177.1262 C12H17O+ 1 177.1274 -6.61
185.1312 C14H17+ 1 185.1325 -7.16
187.147 C14H19+ 1 187.1481 -5.77
189.1268 C13H17O+ 1 189.1274 -3.17
189.1625 C14H21+ 1 189.1638 -6.91
197.1313 C15H17+ 1 197.1325 -5.81
199.1471 C15H19+ 1 199.1481 -5.34
201.163 C15H21+ 1 201.1638 -3.83
211.1481 C16H19+ 1 211.1481 0.09
213.163 C16H21+ 1 213.1638 -3.46
217.1571 C15H21O+ 1 217.1587 -7.52
227.1788 C17H23+ 1 227.1794 -2.69
253.1946 C19H25+ 1 253.1951 -1.83
254.198 C18[13]CH25+ 1 254.199 -3.96
271.2054 C19H27O+ 1 271.2056 -0.84
272.2088 C18[13]CH27O+ 1 272.2095 -2.79
289.2162 C19H29O2+ 1 289.2162 0.1
290.2195 C18[13]CH29O2+ 1 290.2201 -2.19
291.2226 C17[13]C2H29O2+ 1 291.2235 -3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
121.1008 3676 5
123.0798 13724 19
133.1009 3752 5
135.1159 3988 5
145.0996 8144 11
147.1155 9336 13
157.0994 5644 8
159.1156 8904 12
161.1315 9516 13
163.1104 5504 8
163.1467 3984 5
171.1156 7176 10
173.1308 5996 8
175.1464 12264 17
177.1262 7596 11
185.1312 3792 5
187.147 11644 16
189.1268 4272 6
189.1625 9464 13
197.1313 5812 8
199.1471 7916 11
201.163 6248 9
211.1481 4972 7
213.163 11492 16
217.1571 3592 5
227.1788 4476 6
253.1946 53048 77
254.198 10932 15
271.2054 58796 85
272.2088 13904 20
289.2162 686616 999
290.2195 124200 180
291.2226 11276 16
//
