ACCESSION: MSBNK-Athens_Univ-AU281506
RECORD_TITLE: 11-Ketotestosterone; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.5 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 2815
CH$NAME: 11-Ketotestosterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H26O3
CH$EXACT_MASS: 302.1881947
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1
CH$LINK: CAS
564-35-2
CH$LINK: CHEBI
34133
CH$LINK: KEGG
C14256
CH$LINK: PUBCHEM
CID:5282365
CH$LINK: INCHIKEY
WTPMRQZHJLJSBO-XQALERBDSA-N
CH$LINK: CHEMSPIDER
4445528
CH$LINK: COMPTOX
DTXSID8036499
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.5 eV
AC$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 7.900 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$FOCUSED_ION: BASE_PEAK 303.1954
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
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: splash10-0udi-0987000000-f333a0d6933fe3e54704
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.34
55.0538 C4H7+ 1 55.0542 -7
67.0537 C5H7+ 1 67.0542 -7.73
69.0329 C4H5O+ 1 69.0335 -7.95
69.069 C5H9+ 1 69.0699 -12.61
71.0485 C4H7O+ 1 71.0491 -8.87
79.0527 C6H7+ 1 79.0542 -18.91
81.0693 C6H9+ 1 81.0699 -6.89
83.0486 C5H7O+ 1 83.0491 -6.04
91.0543 C7H7+ 1 91.0542 0.52
93.0703 C7H9+ 1 93.0699 4.8
95.0857 C7H11+ 1 95.0855 1.78
97.0653 C6H9O+ 1 97.0648 5.26
105.0702 C8H9+ 1 105.0699 2.91
107.0853 C8H11+ 1 107.0855 -1.7
111.0802 C7H11O+ 1 111.0804 -2.26
119.0847 C9H11+ 1 119.0855 -7.05
121.0638 C8H9O+ 1 121.0648 -8.16
121.1003 C9H13+ 1 121.1012 -7
122.0669 C7[13]CH9O+ 1 122.0687 -14.47
123.079 C8H11O+ 1 123.0804 -11.59
129.0685 C10H9+ 1 129.0699 -10.86
131.0839 C10H11+ 1 131.0855 -12.04
133.063 C9H9O+ 1 133.0648 -13.15
133.1001 C10H13+ 1 133.1012 -7.85
135.0792 C9H11O+ 1 135.0804 -9.43
135.1154 C10H15+ 1 135.1168 -10.51
137.0946 C9H13O+ 1 137.0961 -10.87
143.084 C11H11+ 1 143.0855 -10.97
145.0629 C10H9O+ 1 145.0648 -13.34
145.0996 C11H13+ 1 145.1012 -10.83
146.1035 C10[13]CH13+ 1 146.1051 -10.74
147.0788 C10H11O+ 1 147.0804 -10.92
147.116 C11H15+ 1 147.1168 -5.29
148.0826 C9[13]CH11O+ 1 148.0843 -11.53
149.0944 C10H13O+ 1 149.0961 -11.68
151.1105 C10H15O+ 1 151.1117 -8.06
155.0838 C12H11+ 1 155.0855 -10.89
157.0995 C12H13+ 1 157.1012 -10.42
159.0789 C11H11O+ 1 159.0804 -9.43
159.1152 C12H15+ 1 159.1168 -10.38
160.1202 C11[13]CH15+ 1 160.1207 -3.09
161.0944 C11H13O+ 1 161.0961 -10.34
161.1316 C12H17+ 1 161.1325 -5.66
163.1101 C11H15O+ 1 163.1117 -10.29
164.1147 C10[13]CH15O+ 1 164.1156 -5.76
167.1052 C10H15O2+ 1 167.1067 -8.53
169.0993 C13H13+ 1 169.1012 -11.37
171.0789 C12H11O+ 1 171.0804 -9.29
171.1146 C13H15+ 1 171.1168 -13.25
172.0823 C11[13]CH11O+ 1 172.0843 -11.75
172.1179 C12[13]CH15+ 1 172.1207 -16.68
173.0945 C12H13O+ 1 173.0961 -9.39
173.1315 C13H17+ 1 173.1325 -5.68
175.1103 C12H15O+ 1 175.1117 -8.31
177.1255 C12H17O+ 1 177.1274 -10.48
181.0998 C14H13+ 1 181.1012 -7.62
183.1155 C14H15+ 1 183.1168 -7.28
184.1191 C13[13]CH15+ 1 184.1207 -8.6
185.0947 C13H13O+ 1 185.0961 -7.56
185.1308 C14H17+ 1 185.1325 -8.88
186.1004 C13H14O+ 1 186.1039 -19.13
186.1356 C13[13]CH17+ 1 186.1364 -4.29
187.1098 C13H15O+ 1 187.1117 -10.41
188.1188 C13H16O+ 1 188.1196 -4.13
189.1257 C13H17O+ 1 189.1274 -9.06
190.128 C12[13]CH17O+ 1 190.1313 -17.22
191.1076 C12H15O2+ 1 191.1067 4.69
193.0988 C15H13+ 1 193.1012 -12.12
193.1209 C12H17O2+ 1 193.1223 -7.18
195.1156 C15H15+ 1 195.1168 -6.06
197.0931 C14H13O+ 1 197.0961 -15.22
197.1303 C15H17+ 1 197.1325 -11.09
199.1107 C14H15O+ 1 199.1117 -5.09
199.1462 C15H19+ 1 199.1481 -9.86
201.1257 C14H17O+ 1 201.1274 -8.5
202.1302 C13[13]CH17O+ 1 202.1313 -5.44
203.142 C14H19O+ 1 203.143 -5.33
207.1152 C16H15+ 1 207.1168 -8.06
207.135 C13H19O2+ 1 207.138 -14.32
209.1311 C16H17+ 1 209.1325 -6.82
211.1093 C15H15O+ 1 211.1117 -11.61
211.1464 C16H19+ 1 211.1481 -8.18
212.1168 C15H16O+ 1 212.1196 -13.02
213.1255 C15H17O+ 1 213.1274 -9.04
213.1626 C16H21+ 1 213.1638 -5.74
215.1425 C15H19O+ 1 215.143 -2.5
221.1322 C17H17+ 1 221.1325 -1.03
221.1519 C14H21O2+ 1 221.1536 -7.54
223.1476 C17H19+ 1 223.1481 -2.52
224.1518 C16[13]CH19+ 1 224.152 -0.82
225.1264 C16H17O+ 1 225.1274 -4.2
225.1624 C17H21+ 1 225.1638 -6.32
226.1329 C16H18O+ 1 226.1352 -10.45
226.166 C17H22+ 1 226.1716 -24.91
227.1413 C16H19O+ 1 227.143 -7.76
228.1446 C15[13]CH19O+ 1 228.1469 -10.16
229.1575 C16H21O+ 1 229.1587 -5.33
233.152 C15H21O2+ 1 233.1536 -6.85
239.1425 C17H19O+ 1 239.143 -2.35
239.1775 C18H23+ 1 239.1794 -8.13
240.1831 C18H24+ 1 240.1873 -17.2
241.1572 C17H21O+ 1 241.1587 -6.02
242.1616 C16[13]CH21O+ 1 242.1626 -4.02
243.1722 C17H23O+ 1 243.1743 -8.88
244.1449 C16H20O2+ 1 244.1458 -3.43
244.1776 C16[13]CH23O+ 1 244.1782 -2.57
245.152 C16H21O2+ 1 245.1536 -6.52
246.1544 C15[13]CH21O2+ 1 246.1575 -12.7
249.162 C19H21+ 1 249.1638 -6.99
250.1664 C18[13]CH21+ 1 250.1677 -5.21
257.1882 C18H25O+ 1 257.19 -6.82
259.1682 C17H23O2+ 1 259.1693 -3.97
260.171 C16[13]CH23O2+ 1 260.1732 -8.23
261.1803 C15[13]C2H23O2+ 1 261.1765 14.33
267.1727 C19H23O+ 1 267.1743 -6.11
268.176 C18[13]CH23O+ 1 268.1782 -8.46
285.1837 C19H25O2+ 1 285.1849 -4.4
286.1868 C18[13]CH25O2+ 1 286.1888 -7.14
303.1951 C19H27O3+ 1 303.1955 -1.18
304.1972 C18[13]CH27O3+ 1 304.1994 -7.08
305.2009 C17[13]C2H27O3+ 1 305.2027 -5.83
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
55.0177 932 5
55.0538 1384 8
67.0537 2064 12
69.0329 1188 7
69.069 2104 12
71.0485 968 5
79.0527 1576 9
81.0693 4292 25
83.0486 2180 12
91.0543 1240 7
93.0703 3296 19
95.0857 2620 15
97.0653 3532 20
105.0702 1756 10
107.0853 2348 13
111.0802 1032 6
119.0847 4352 25
121.0638 38256 225
121.1003 2060 12
122.0669 3392 20
123.079 5296 31
129.0685 1448 8
131.0839 8276 48
133.063 1368 8
133.1001 7320 43
135.0792 5240 30
135.1154 1476 8
137.0946 3812 22
143.084 4624 27
145.0629 1204 7
145.0996 10888 64
146.1035 1612 9
147.0788 12872 75
147.116 2576 15
148.0826 1728 10
149.0944 3828 22
151.1105 2508 14
155.0838 2476 14
157.0995 4940 29
159.0789 3936 23
159.1152 6744 39
160.1202 1164 6
161.0944 6524 38
161.1316 1592 9
163.1101 8772 51
164.1147 1020 6
167.1052 3372 19
169.0993 3404 20
171.0789 4528 26
171.1146 5708 33
172.0823 1016 5
172.1179 1208 7
173.0945 8392 49
173.1315 1128 6
175.1103 3988 23
177.1255 2828 16
181.0998 2000 11
183.1155 5496 32
184.1191 996 5
185.0947 2584 15
185.1308 5208 30
186.1004 868 5
186.1356 852 5
187.1098 3140 18
188.1188 880 5
189.1257 7464 44
190.128 848 5
191.1076 932 5
193.0988 1048 6
193.1209 1828 10
195.1156 2168 12
197.0931 1684 9
197.1303 4268 25
199.1107 2604 15
199.1462 3744 22
201.1257 5640 33
202.1302 1316 7
203.142 2920 17
207.1152 1652 9
207.135 984 5
209.1311 3372 19
211.1093 2724 16
211.1464 1324 7
212.1168 1456 8
213.1255 5128 30
213.1626 1788 10
215.1425 1496 8
221.1322 1164 6
221.1519 1964 11
223.1476 6692 39
224.1518 1480 8
225.1264 1992 11
225.1624 4748 28
226.1329 1644 9
226.166 1624 9
227.1413 10484 61
228.1446 2144 12
229.1575 1280 7
233.152 1240 7
239.1425 2096 12
239.1775 3388 19
240.1831 1236 7
241.1572 19876 117
242.1616 4660 27
243.1722 7416 43
244.1449 2000 11
244.1776 1272 7
245.152 5564 32
246.1544 1032 6
249.162 4064 23
250.1664 936 5
257.1882 3340 19
259.1682 47948 282
260.171 8544 50
261.1803 936 5
267.1727 22336 131
268.176 6408 37
285.1837 21464 126
286.1868 4520 26
303.1951 169268 999
304.1972 45260 267
305.2009 4972 29
//
