ACCESSION: MSBNK-Athens_Univ-AU281906
RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 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 2819
CH$NAME: Aldosterone
CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O5
CH$EXACT_MASS: 360.1936740
CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O
CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
CH$LINK: CAS
52-39-1
CH$LINK: CHEBI
27584
CH$LINK: KEGG
C01780
CH$LINK: LIPIDMAPS
LMST02030026
CH$LINK: PUBCHEM
CID:5839
CH$LINK: INCHIKEY
PQSUYGKTWSAVDQ-ZVIOFETBSA-N
CH$LINK: CHEMSPIDER
5633
CH$LINK: COMPTOX
DTXSID7022419
AC$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 22.8-34.2 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$CHROMATOGRAPHY: RETENTION_TIME 7.791 min
AC$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 361.2014
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$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$SPLASH: splash10-00dj-0971000000-0f487cb453295c6929cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0326 C3H5O+ 1 57.0335 -15.72
67.0537 C5H7+ 1 67.0542 -8.11
69.069 C5H9+ 1 69.0699 -12.73
79.0542 C6H7+ 1 79.0542 -0.59
81.0692 C6H9+ 1 81.0699 -7.77
83.0498 C5H7O+ 1 83.0491 7.94
91.0544 C7H7+ 1 91.0542 1.36
93.0696 C7H9+ 1 93.0699 -3.06
95.0854 C7H11+ 1 95.0855 -1.33
97.0649 C6H9O+ 1 97.0648 0.96
105.0694 C8H9+ 1 105.0699 -4.98
107.0851 C8H11+ 1 107.0855 -3.99
109.0669 C7H9O+ 1 109.0648 19.67
109.1026 C8H13+ 1 109.1012 13.19
111.0817 C7H11O+ 1 111.0804 11.11
115.0527 C9H7+ 1 115.0542 -13.39
117.0697 C9H9+ 1 117.0699 -1.37
119.0853 C9H11+ 1 119.0855 -2.25
120.0878 C8[13]CH11+ 1 120.0894 -13.6
121.0643 C8H9O+ 1 121.0648 -3.67
122.0677 C7[13]CH9O+ 1 122.0687 -8.34
123.0793 C8H11O+ 1 123.0804 -9.59
125.0594 C7H9O2+ 1 125.0597 -2.06
127.0731 C7H11O2+ 1 127.0754 -17.57
128.0608 C10H8+ 1 128.0621 -9.79
129.0699 C10H9+ 1 129.0699 0.1
131.0478 C9H7O+ 1 131.0491 -10.22
131.0841 C10H11+ 1 131.0855 -11.13
132.054 C9H8O+ 1 132.057 -22.51
132.089 C9[13]CH11+ 1 132.0894 -3.21
133.0637 C9H9O+ 1 133.0648 -8.49
133.0997 C10H13+ 1 133.1012 -10.76
135.0799 C9H11O+ 1 135.0804 -4.27
135.1152 C10H15+ 1 135.1168 -12.19
136.0843 C8[13]CH11O+ 1 136.0843 -0.65
137.0577 C8H9O2+ 1 137.0597 -14.32
137.0948 C9H13O+ 1 137.0961 -9.68
139.074 C8H11O2+ 1 139.0754 -9.52
141.0693 C11H9+ 1 141.0699 -4.41
143.085 C11H11+ 1 143.0855 -3.94
144.0895 C10[13]CH11+ 1 144.0894 0.21
145.0636 C10H9O+ 1 145.0648 -7.91
145.0999 C11H13+ 1 145.1012 -8.96
146.0708 C10H10O+ 1 146.0726 -12.29
146.1042 C10[13]CH13+ 1 146.1051 -6.03
147.0795 C10H11O+ 1 147.0804 -6.69
147.1157 C11H15+ 1 147.1168 -7.75
148.0822 C9[13]CH11O+ 1 148.0843 -14.41
148.1177 C10[13]CH15+ 1 148.1207 -20.29
149.0956 C10H13O+ 1 149.0961 -3.35
149.1318 C11H17+ 1 149.1325 -4.4
151.0734 C9H11O2+ 1 151.0754 -13.24
151.1108 C10H15O+ 1 151.1117 -6.52
153.0888 C9H13O2+ 1 153.091 -14.32
155.0839 C12H11+ 1 155.0855 -10.68
157.0848 C8H13O3+ 1 157.0859 -7.1
157.1002 C12H13+ 1 157.1012 -6.07
158.0715 C11H10O+ 1 158.0726 -6.89
158.1036 C11[13]CH13+ 1 158.1051 -9.66
159.0794 C11H11O+ 1 159.0804 -6.39
159.1167 C12H15+ 1 159.1168 -1.05
160.0839 C10[13]CH11O+ 1 160.0843 -2.85
160.1218 C11[13]CH15+ 1 160.1207 6.8
161.095 C11H13O+ 1 161.0961 -6.56
161.1313 C12H17+ 1 161.1325 -7.57
162.1002 C10[13]CH13O+ 1 162.1 1.35
163.0744 C10H11O2+ 1 163.0754 -5.61
163.1102 C11H15O+ 1 163.1117 -9.34
164.1141 C10[13]CH15O+ 1 164.1156 -9.16
165.0912 C10H13O2+ 1 165.091 0.87
165.1266 C11H17O+ 1 165.1274 -4.8
167.0853 C13H11+ 1 167.0855 -1.22
169.0637 C12H9O+ 1 169.0648 -6.44
169.0999 C13H13+ 1 169.1012 -7.4
170.1046 C12[13]CH13+ 1 170.1051 -2.93
171.0796 C12H11O+ 1 171.0804 -5.2
171.1159 C13H15+ 1 171.1168 -5.48
172.0831 C11[13]CH11O+ 1 172.0843 -7.38
172.1213 C13H16+ 1 172.1247 -19.62
173.0952 C12H13O+ 1 173.0961 -5.13
174.0992 C11[13]CH13O+ 1 174.1 -4.35
175.11 C12H15O+ 1 175.1117 -10.21
176.1194 C11[13]CH15O+ 1 176.1156 21.21
177.091 C11H13O2+ 1 177.091 -0.21
177.1256 C12H17O+ 1 177.1274 -9.95
179.0842 C14H11+ 1 179.0855 -7.13
179.1073 C11H15O2+ 1 179.1067 3.84
181.0999 C14H13+ 1 181.1012 -6.85
182.0739 C13H10O+ 1 182.0726 6.81
182.1046 C14H14+ 1 182.109 -24.1
183.0811 C13H11O+ 1 183.0804 3.34
183.0993 C10H15O3+ 1 183.1016 -12.54
183.1156 C14H15+ 1 183.1168 -6.77
184.0863 C13H12O+ 1 184.0883 -10.61
185.0944 C13H13O+ 1 185.0961 -8.88
185.1314 C14H17+ 1 185.1325 -6.04
186.101 C12[13]CH13O+ 1 186.1 5.62
186.1343 C13[13]CH17+ 1 186.1364 -11.02
187.073 C12H11O2+ 1 187.0754 -12.69
187.1111 C13H15O+ 1 187.1117 -3.32
188.115 C12[13]CH15O+ 1 188.1156 -3.39
189.089 C12H13O2+ 1 189.091 -10.55
189.1265 C13H17O+ 1 189.1274 -4.91
191.1051 C12H15O2+ 1 191.1067 -8.38
193.1026 C15H13+ 2 193.1012 7.41
194.1046 C15H14+ 1 194.109 -22.76
195.0787 C14H11O+ 1 195.0804 -9.12
195.1163 C15H15+ 1 195.1168 -2.76
196.0875 C14H12O+ 1 196.0883 -3.83
197.0958 C14H13O+ 1 197.0961 -1.48
197.1326 C15H17+ 1 197.1325 0.86
198.1016 C14H14O+ 1 198.1039 -11.65
199.111 C14H15O+ 1 199.1117 -3.69
199.1461 C15H19+ 1 199.1481 -10.2
200.1139 C13[13]CH15O+ 1 200.1156 -8.85
201.0896 C13H13O2+ 1 201.091 -6.85
201.1258 C14H17O+ 1 201.1274 -7.84
202.1374 C14H18O+ 1 202.1352 10.57
203.1061 C13H15O2+ 1 203.1067 -2.58
204.0935 C16H12+ 1 204.0934 0.77
205.1016 C16H13+ 1 205.1012 2.26
205.1216 C13H17O2+ 1 205.1223 -3.59
207.1166 C16H15+ 1 207.1168 -0.96
208.0871 C15H12O+ 1 208.0883 -5.49
209.0949 C15H13O+ 1 209.0961 -5.7
209.1311 C16H17+ 1 209.1325 -6.64
210.1013 C15H14O+ 1 210.1039 -12.51
211.1113 C15H15O+ 1 211.1117 -1.86
211.1458 C16H19+ 1 211.1481 -11.18
212.1166 C14[13]CH15O+ 1 212.1156 4.59
213.0895 C14H13O2+ 1 213.091 -7.11
213.1266 C15H17O+ 1 213.1274 -3.73
214.1289 C14[13]CH17O+ 1 214.1313 -11.06
215.1057 C14H15O2+ 1 215.1067 -4.56
215.1417 C15H19O+ 1 215.143 -6.19
217.1003 C17H13+ 1 217.1012 -4.04
217.1217 C14H17O2+ 1 217.1223 -2.64
218.1188 C10H18O5+ 1 218.1149 17.98
219.1162 C17H15+ 1 219.1168 -2.8
219.1334 C14H19O2+ 1 219.138 -20.76
220.1238 C17H16+ 1 220.1247 -4.07
221.095 C16H13O+ 1 221.0961 -5.02
221.131 C17H17+ 1 221.1325 -6.82
222.1015 C16H14O+ 1 222.1039 -10.98
222.1368 C17H18+ 1 222.1403 -15.57
223.111 C16H15O+ 1 223.1117 -3.24
223.1456 C17H19+ 1 223.1481 -11.53
224.1167 C15[13]CH15O+ 1 224.1156 4.76
225.0891 C15H13O2+ 1 225.091 -8.53
225.1261 C16H17O+ 1 225.1274 -5.63
225.1644 C17H21+ 2 225.1638 2.96
226.1346 C16H18O+ 1 226.1352 -2.71
227.143 C16H19O+ 1 227.143 -0.15
228.1483 C15[13]CH19O+ 1 228.1469 6
229.1225 C15H17O2+ 1 229.1223 1.06
229.1591 C16H21O+ 1 229.1587 1.81
231.1138 C18H15+ 1 231.1168 -13.04
231.1393 C15H19O2+ 1 231.138 6.01
232.1191 C18H16+ 1 232.1247 -23.84
232.1267 C18H16+ 2 232.1247 8.88
233.1334 C18H17+ 2 233.1325 3.93
234.1025 C17H14O+ 1 234.1039 -6.25
235.1116 C17H15O+ 1 235.1117 -0.46
235.1498 C18H19+ 2 235.1481 7.28
236.117 C16[13]CH15O+ 1 236.1156 5.62
237.0905 C16H13O2+ 1 237.091 -2.13
237.1264 C17H17O+ 1 237.1274 -4.04
237.1607 C18H21+ 1 237.1638 -12.92
238.1323 C16[13]CH17O+ 1 238.1313 4.17
239.1429 C17H19O+ 1 239.143 -0.6
239.1783 C18H23+ 1 239.1794 -4.83
240.1446 C16[13]CH19O+ 1 240.1469 -9.67
241.1236 C16H17O2+ 1 241.1223 5.16
241.1581 C17H21O+ 1 241.1587 -2.36
242.1623 C16[13]CH21O+ 1 242.1626 -1.12
243.1344 C16H19O2+ 1 243.138 -14.71
243.1704 C17H23O+ 1 243.1743 -16.3
245.0928 C18H13O+ 1 245.0961 -13.57
245.1286 C19H17+ 1 245.1325 -15.8
245.156 C16H21O2+ 1 245.1536 9.73
246.104 C18H14O+ 1 246.1039 0.48
247.1122 C18H15O+ 1 247.1117 1.67
247.1471 C19H19+ 1 247.1481 -4.29
248.1183 C18H16O+ 1 248.1196 -5
249.1261 C18H17O+ 1 249.1274 -5.17
249.1631 C19H21+ 1 249.1638 -2.91
250.1315 C17[13]CH17O+ 1 250.1313 0.7
250.169 C18[13]CH21+ 1 250.1677 5.13
251.106 C17H15O2+ 1 251.1067 -2.66
251.1428 C18H19O+ 1 251.143 -0.92
251.1778 C19H23+ 1 251.1794 -6.59
252.1138 C17H16O2+ 1 252.1145 -2.67
252.1471 C17[13]CH19O+ 1 252.1469 0.76
253.122 C17H17O2+ 1 253.1223 -1.17
253.1574 C18H21O+ 1 253.1587 -5.01
255.1398 C17H19O2+ 1 255.138 7.09
255.1715 C18H23O+ 1 255.1743 -11.17
257.1522 C17H21O2+ 1 257.1536 -5.55
259.1125 C19H15O+ 1 259.1117 3.08
260.1186 C19H16O+ 1 260.1196 -3.78
261.1257 C19H17O+ 1 261.1274 -6.62
261.1603 C20H21+ 1 261.1638 -13.22
262.1353 C19H18O+ 1 262.1352 0.41
263.1429 C19H19O+ 1 263.143 -0.51
263.1758 C20H23+ 1 263.1794 -13.64
264.1458 C19H20O+ 1 264.1509 -19.09
265.1584 C19H21O+ 1 265.1587 -1.03
266.1658 C19H22O+ 1 266.1665 -2.68
267.139 C18H19O2+ 1 267.138 3.86
267.1738 C19H23O+ 1 267.1743 -2.12
268.1787 C18[13]CH23O+ 1 268.1782 1.53
269.1538 C18H21O2+ 1 269.1536 0.66
269.1882 C19H25O+ 1 269.19 -6.62
270.1933 C18[13]CH25O+ 1 270.1939 -2.2
271.1431 C21H19+ 1 271.1481 -18.68
271.1695 C18H23O2+ 1 271.1693 0.78
273.1626 C21H21+ 1 273.1638 -4.19
274.1353 C20H18O+ 1 274.1352 0.45
275.1385 C19[13]CH18O+ 1 275.1391 -2.2
276.1496 C20H20O+ 1 276.1509 -4.75
277.1597 C20H21O+ 1 277.1587 3.58
278.1626 C19[13]CH21O+ 1 278.1626 -0.1
279.1381 C19H19O2+ 1 279.138 0.51
279.174 C20H23O+ 1 279.1743 -1.26
280.1399 C18[13]CH19O2+ 1 280.1419 -7.15
280.1765 C19[13]CH23O+ 1 280.1782 -6.4
281.1527 C19H21O2+ 1 281.1536 -3.4
281.1899 C20H25O+ 1 281.19 -0.39
282.1923 C20H26O+ 1 282.1978 -19.43
283.1672 C19H23O2+ 1 283.1693 -7.19
285.1842 C19H25O2+ 1 285.1849 -2.3
286.1875 C18[13]CH25O2+ 1 286.1888 -4.46
287.1999 C19H27O2+ 1 287.2006 -2.23
289.1582 C21H21O+ 1 289.1587 -1.53
290.162 C20[13]CH21O+ 1 290.1626 -1.97
291.1737 C21H23O+ 1 291.1743 -2.17
292.1796 C20[13]CH23O+ 1 292.1782 4.76
294.1599 C20H22O2+ 1 294.1614 -5.25
295.17 C20H23O2+ 1 295.1693 2.61
296.1748 C19[13]CH23O2+ 1 296.1732 5.59
297.1485 C19H21O3+ 1 297.1485 -0.05
297.1847 C20H25O2+ 1 297.1849 -0.67
298.1887 C19[13]CH25O2+ 1 298.1888 -0.34
299.1996 C20H27O2+ 1 299.2006 -3.31
307.1694 C21H23O2+ 1 307.1693 0.37
308.1714 C20[13]CH23O2+ 1 308.1732 -5.63
309.1848 C21H25O2+ 1 309.1849 -0.35
310.1875 C20[13]CH25O2+ 1 310.1888 -4.37
313.1854 C20H25O3+ 1 313.1798 17.72
315.1948 C20H27O3+ 1 315.1955 -2.11
325.1798 C21H25O3+ 1 325.1798 0.03
326.1836 C20[13]CH25O3+ 1 326.1837 -0.26
327.1952 C21H27O3+ 1 327.1955 -0.8
328.2006 C20[13]CH27O3+ 1 328.1994 3.59
343.1909 C21H27O4+ 1 343.1904 1.36
344.1959 C20[13]CH27O4+ 1 344.1943 4.78
345.2026 C21H29O4+ 1 345.206 -10.08
346.2092 C20[13]CH29O4+ 1 346.2099 -2.13
PK$NUM_PEAK: 258
PK$PEAK: m/z int. rel.int.
57.0326 300 6
67.0537 448 9
69.069 388 8
79.0542 456 9
81.0692 896 19
83.0498 352 7
91.0544 300 6
93.0696 612 13
95.0854 476 10
97.0649 640 13
105.0694 596 12
107.0851 1104 23
109.0669 496 10
109.1026 336 7
111.0817 320 6
115.0527 448 9
117.0697 700 14
119.0853 2596 55
120.0878 304 6
121.0643 20672 442
122.0677 1336 28
123.0793 2372 50
125.0594 768 16
127.0731 312 6
128.0608 772 16
129.0699 668 14
131.0478 360 7
131.0841 2868 61
132.054 664 14
132.089 456 9
133.0637 2512 53
133.0997 2172 46
135.0799 8352 178
135.1152 560 11
136.0843 556 11
137.0577 404 8
137.0948 1068 22
139.074 1408 30
141.0693 968 20
143.085 2568 54
144.0895 440 9
145.0636 1900 40
145.0999 5148 110
146.0708 492 10
146.1042 676 14
147.0795 46676 999
147.1157 2352 50
148.0822 5308 113
148.1177 332 7
149.0956 1892 40
149.1318 620 13
151.0734 1228 26
151.1108 460 9
153.0888 616 13
155.0839 1400 29
157.0848 512 10
157.1002 2936 62
158.0715 1208 25
158.1036 508 10
159.0794 6032 129
159.1167 2536 54
160.0839 912 19
160.1218 464 9
161.095 5500 117
161.1313 688 14
162.1002 664 14
163.0744 2396 51
163.1102 2636 56
164.1141 312 6
165.0912 2128 45
165.1266 380 8
167.0853 564 12
169.0637 372 7
169.0999 2228 47
170.1046 376 8
171.0796 21804 466
171.1159 1388 29
172.0831 2644 56
172.1213 436 9
173.0952 22604 483
174.0992 3356 71
175.11 2944 63
176.1194 336 7
177.091 644 13
177.1256 588 12
179.0842 312 6
179.1073 452 9
181.0999 980 20
182.0739 320 6
182.1046 372 7
183.0811 664 14
183.0993 436 9
183.1156 1236 26
184.0863 364 7
185.0944 4400 94
185.1314 1384 29
186.101 732 15
186.1343 300 6
187.073 384 8
187.1111 5460 116
188.115 624 13
189.089 572 12
189.1265 1244 26
191.1051 1036 22
193.1026 688 14
194.1046 336 7
195.0787 928 19
195.1163 1192 25
196.0875 672 14
197.0958 4092 87
197.1326 1184 25
198.1016 1156 24
199.111 4464 95
199.1461 684 14
200.1139 888 19
201.0896 332 7
201.1258 1368 29
202.1374 308 6
203.1061 356 7
204.0935 340 7
205.1016 572 12
205.1216 628 13
207.1166 1040 22
208.0871 944 20
209.0949 2840 60
209.1311 1676 35
210.1013 1164 24
211.1113 5536 118
211.1458 756 16
212.1166 1128 24
213.0895 956 20
213.1266 4360 93
214.1289 508 10
215.1057 512 10
215.1417 628 13
217.1003 356 7
217.1217 1032 22
218.1188 304 6
219.1162 664 14
219.1334 364 7
220.1238 344 7
221.095 1920 41
221.131 1200 25
222.1015 1444 30
222.1368 400 8
223.111 12636 270
223.1456 1028 22
224.1167 2524 54
225.0891 316 6
225.1261 5984 128
225.1644 788 16
226.1346 1800 38
227.143 2252 48
228.1483 448 9
229.1225 360 7
229.1591 536 11
231.1138 392 8
231.1393 588 12
232.1191 320 6
232.1267 328 7
233.1334 316 6
234.1025 724 15
235.1116 1488 31
235.1498 616 13
236.117 448 9
237.0905 424 9
237.1264 6016 128
237.1607 348 7
238.1323 1380 29
239.1429 9512 203
239.1783 580 12
240.1446 2184 46
241.1236 388 8
241.1581 4912 105
242.1623 1024 21
243.1344 376 8
243.1704 1004 21
245.0928 316 6
245.1286 560 11
245.156 340 7
246.104 580 12
247.1122 1484 31
247.1471 808 17
248.1183 1320 28
249.1261 4036 86
249.1631 2400 51
250.1315 1312 28
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325.1798 5536 118
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343.1909 11088 237
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345.2026 3000 64
346.2092 412 8
//