ACCESSION: MSBNK-CASMI_2016-SM873001
RECORD_TITLE: Testosterone; 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 8730
CH$NAME: Testosterone
CH$NAME: 17-Hydroxyandrost-4-en-3-one
CH$NAME: 17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H28O2
CH$EXACT_MASS: 288.20893
CH$SMILES: CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O
CH$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
CH$LINK: CAS
58-22-0
CH$LINK: PUBCHEM
CID:5408
CH$LINK: INCHIKEY
MUMGGOZAMZWBJJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5215
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 11.482 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.2159
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
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$SPLASH: splash10-000j-6690000000-9d018a9a0c5b30d7bf71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.75
69.07 C5H9+ 1 69.0699 1.06
79.0542 C6H7+ 1 79.0542 0.14
81.0699 C6H9+ 1 81.0699 0.28
83.0492 C5H7O+ 1 83.0491 0.25
85.0648 C5H9O+ 1 85.0648 0.41
91.0542 C7H7+ 1 91.0542 0.08
93.0699 C7H9+ 1 93.0699 -0.04
95.0492 C6H7O+ 1 95.0491 0.36
95.0855 C7H11+ 1 95.0855 0.19
97.0648 C6H9O+ 1 97.0648 0.1
105.0699 C8H9+ 1 105.0699 0.19
107.0493 C7H7O+ 1 107.0491 1.06
107.0856 C8H11+ 1 107.0855 0.27
109.0648 C7H9O+ 1 109.0648 0.14
117.07 C9H9+ 1 117.0699 1.06
119.0856 C9H11+ 1 119.0855 0.41
121.0648 C8H9O+ 1 121.0648 -0.33
121.1012 C9H13+ 1 121.1012 0.29
123.0805 C8H11O+ 1 123.0804 0.25
129.07 C10H9+ 1 129.0699 1.11
131.0855 C10H11+ 1 131.0855 0.13
133.1013 C10H13+ 1 133.1012 0.56
135.0806 C9H11O+ 1 135.0804 1.04
135.1168 C10H15+ 1 135.1168 -0.37
137.096 C9H13O+ 1 137.0961 -0.58
143.0855 C11H11+ 1 143.0855 0.06
145.1011 C11H13+ 1 145.1012 -0.26
147.1168 C11H15+ 1 147.1168 -0.16
149.0961 C10H13O+ 1 149.0961 0.39
149.1326 C11H17+ 1 149.1325 0.84
155.0856 C12H11+ 1 155.0855 0.67
157.1013 C12H13+ 1 157.1012 0.8
159.1169 C12H15+ 1 159.1168 0.45
161.0963 C11H13O+ 1 161.0961 1.21
161.1324 C12H17+ 1 161.1325 -0.17
163.1118 C11H15O+ 1 163.1117 0.3
163.1481 C12H19+ 1 163.1481 -0.22
169.1012 C13H13+ 1 169.1012 0.27
171.1168 C13H15+ 1 171.1168 0.13
173.1325 C13H17+ 1 173.1325 0.09
175.1119 C12H15O+ 1 175.1117 0.96
175.1482 C13H19+ 1 175.1481 0.21
177.1274 C12H17O+ 1 177.1274 0.13
183.1165 C14H15+ 1 183.1168 -1.82
185.1326 C14H17+ 1 185.1325 0.88
187.1482 C14H19+ 1 187.1481 0.17
189.1273 C13H17O+ 1 189.1274 -0.55
189.1641 C14H21+ 1 189.1638 1.5
197.1325 C15H17+ 1 197.1325 0.2
199.1482 C15H19+ 1 199.1481 0.24
201.1638 C15H21+ 1 201.1638 -0.1
211.1481 C16H19+ 1 211.1481 -0.09
213.1638 C16H21+ 1 213.1638 -0.11
215.1431 C15H19O+ 1 215.143 0.05
219.1744 C15H23O+ 1 219.1743 0.14
225.1639 C17H21+ 1 225.1638 0.64
227.1797 C17H23+ 1 227.1794 1.16
243.2107 C18H27+ 1 243.2107 -0.18
253.1951 C19H25+ 1 253.1951 0.16
271.2058 C19H27O+ 1 271.2056 0.49
289.2163 C19H29O2+ 1 289.2162 0.18
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
67.0543 1223732.2 7
69.07 939374.6 5
79.0542 3872160.2 24
81.0699 5142792 32
83.0492 4755417.5 29
85.0648 169297.6 1
91.0542 1301948.4 8
93.0699 3668721.8 22
95.0492 343906.8 2
95.0855 3702892.8 23
97.0648 96674160 601
105.0699 2105386.8 13
107.0493 284720.5 1
107.0856 2383804 14
109.0648 76927896 478
117.07 374174.6 2
119.0856 2511104.2 15
121.0648 973757.6 6
121.1012 2058930.8 12
123.0805 6578774.5 40
129.07 172203.6 1
131.0855 1387347.2 8
133.1013 1799651.8 11
135.0806 166512 1
135.1168 984942.6 6
137.096 303405.4 1
143.0855 1051379.2 6
145.1011 2082168.8 12
147.1168 2044828 12
149.0961 451298.8 2
149.1326 666943.4 4
155.0856 356537 2
157.1013 1635319.1 10
159.1169 2185679.2 13
161.0963 336203.2 2
161.1324 1300539.9 8
163.1118 1118181.4 6
163.1481 453532.6 2
169.1012 347874.6 2
171.1168 1579531.8 9
173.1325 987236.8 6
175.1119 531248.7 3
175.1482 1891875 11
177.1274 899222.2 5
183.1165 624187.8 3
185.1326 793901.4 4
187.1482 1955872.4 12
189.1273 520748.1 3
189.1641 1190914.5 7
197.1325 1338265.6 8
199.1482 1456633.2 9
201.1638 999869.5 6
211.1481 1213665.6 7
213.1638 1807748.1 11
215.1431 343637.8 2
219.1744 365600.6 2
225.1639 492862 3
227.1797 607185.4 3
243.2107 345980.9 2
253.1951 6305178.5 39
271.2058 5955988.5 37
289.2163 160475136 999
//
