ACCESSION: MSBNK-Eawag-EQ319804
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3198
CH$NAME: Corticosterone
CH$NAME: 11b,21-Dihydroxyprogesterone
CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O4
CH$EXACT_MASS: 346.21441
CH$SMILES: O=C4\C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@H](C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4
CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
CH$LINK: CAS
50-22-6
CH$LINK: CHEBI
16827
CH$LINK: KEGG
C02140
CH$LINK: LIPIDMAPS
LMST02030186
CH$LINK: PUBCHEM
CID:5753
CH$LINK: INCHIKEY
OMFXVFTZEKFJBZ-HJTSIMOOSA-N
CH$LINK: CHEMSPIDER
5550
CH$LINK: COMPTOX
DTXSID6022474
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 347.2214
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
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 1.9.6
PK$SPLASH: splash10-05fv-3900000000-8cd56447e4fa2da8c30b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.07
53.0022 C3HO+ 1 53.0022 -0.21
53.0385 C4H5+ 1 53.0386 -1.07
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 0.06
57.0335 C3H5O+ 1 57.0335 -0.02
57.0699 C4H9+ 1 57.0699 0.41
59.0491 C3H7O+ 1 59.0491 -0.53
61.0284 C2H5O2+ 1 61.0284 0.07
63.0227 C5H3+ 1 63.0229 -4.07
65.0385 C5H5+ 1 65.0386 -1.33
67.0542 C5H7+ 1 67.0542 -0.25
67.9892 C3O2+ 1 67.9893 -0.89
69.0335 C4H5O+ 1 69.0335 -0.16
69.0699 C5H9+ 1 69.0699 -0.39
71.0491 C4H7O+ 1 71.0491 -0.72
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.5
85.0648 C5H9O+ 1 85.0648 0.45
87.0441 C4H7O2+ 1 87.0441 0.05
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.36
95.0491 C6H7O+ 1 95.0491 -0.01
95.0855 C7H11+ 1 95.0855 -0.07
97.0648 C6H9O+ 1 97.0648 0.19
99.0441 C5H7O2+ 1 99.0441 0.34
99.0801 C6H11O+ 1 99.0804 -3.24
101.0597 C5H9O2+ 1 101.0597 0.24
103.0542 C8H7+ 1 103.0542 0.03
104.0618 C8H8+ 1 104.0621 -2.51
105.0699 C8H9+ 1 105.0699 0.13
106.0775 C8H10+ 1 106.0777 -1.9
107.0491 C7H7O+ 1 107.0491 -0.2
107.0855 C8H11+ 1 107.0855 -0.06
108.0569 C7H8O+ 1 108.057 -0.71
109.0648 C7H9O+ 1 109.0648 0.08
109.1012 C8H13+ 1 109.1012 0.03
111.044 C6H7O2+ 1 111.0441 -0.05
111.0804 C7H11O+ 1 111.0804 -0.55
113.0598 C6H9O2+ 1 113.0597 0.83
115.0542 C9H7+ 1 115.0542 0.12
116.0621 C9H8+ 1 116.0621 0.16
117.0699 C9H9+ 1 117.0699 -0.14
118.0774 C9H10+ 1 118.0777 -2.13
119.0855 C9H11+ 1 119.0855 0.2
121.0648 C8H9O+ 1 121.0648 -0.01
121.1012 C9H13+ 1 121.1012 -0.14
123.0804 C8H11O+ 1 123.0804 -0.26
125.0597 C7H9O2+ 1 125.0597 0.27
125.0958 C8H13O+ 1 125.0961 -2.09
126.0459 C10H6+ 1 126.0464 -4.14
127.0753 C7H11O2+ 1 127.0754 -0.44
128.0619 C10H8+ 1 128.0621 -0.79
129.0699 C10H9+ 1 129.0699 -0.13
130.0777 C10H10+ 1 130.0777 -0.24
131.0855 C10H11+ 1 131.0855 0.1
132.057 C9H8O+ 1 132.057 0.1
132.0932 C10H12+ 1 132.0934 -1
133.0648 C9H9O+ 1 133.0648 -0.09
133.1012 C10H13+ 1 133.1012 -0.05
134.0724 C9H10O+ 1 134.0726 -1.76
135.0804 C9H11O+ 1 135.0804 -0.31
135.1168 C10H15+ 1 135.1168 -0.5
137.0595 C8H9O2+ 1 137.0597 -1.65
137.0961 C9H13O+ 1 137.0961 -0.23
139.0751 C8H11O2+ 1 139.0754 -1.63
141.0698 C11H9+ 1 141.0699 -0.76
142.0777 C11H10+ 1 142.0777 0.13
143.0856 C11H11+ 1 143.0855 0.3
144.0569 C10H8O+ 1 144.057 -0.53
144.0935 C11H12+ 1 144.0934 1.24
145.0648 C10H9O+ 1 145.0648 0.13
145.1012 C11H13+ 1 145.1012 0.02
146.0728 C10H10O+ 1 146.0726 0.91
146.1089 C11H14+ 1 146.109 -0.49
147.0804 C10H11O+ 1 147.0804 -0.21
147.1168 C11H15+ 1 147.1168 -0.18
148.088 C10H12O+ 1 148.0883 -1.8
149.0961 C10H13O+ 1 149.0961 0.12
149.1323 C11H17+ 1 149.1325 -1.05
151.0755 C9H11O2+ 1 151.0754 0.69
151.1117 C10H15O+ 1 151.1117 -0.08
153.0696 C12H9+ 1 153.0699 -1.74
153.0909 C9H13O2+ 1 153.091 -0.69
154.0778 C12H10+ 1 154.0777 0.31
155.0855 C12H11+ 1 155.0855 -0.17
156.0934 C12H12+ 1 156.0934 0.37
157.1012 C12H13+ 1 157.1012 0.21
158.0727 C11H10O+ 1 158.0726 0.47
158.1092 C12H14+ 1 158.109 1.44
159.0805 C11H11O+ 1 159.0804 0.12
159.1168 C12H15+ 1 159.1168 -0.04
160.0881 C11H12O+ 1 160.0883 -0.91
160.1244 C12H16+ 1 160.1247 -1.32
161.0961 C11H13O+ 1 161.0961 -0.2
161.1325 C12H17+ 1 161.1325 -0.11
162.1039 C11H14O+ 1 162.1039 -0.29
163.1117 C11H15O+ 1 163.1117 -0.25
165.0697 C13H9+ 1 165.0699 -1.07
165.0909 C10H13O2+ 1 165.091 -0.76
166.0779 C13H10+ 1 166.0777 0.89
167.0855 C13H11+ 1 167.0855 -0.1
168.0934 C13H12+ 1 168.0934 0.23
169.1012 C13H13+ 1 169.1012 -0.04
170.0722 C12H10O+ 1 170.0726 -2.39
170.1091 C13H14+ 1 170.109 0.64
171.0806 C12H11O+ 1 171.0804 0.69
171.1168 C13H15+ 1 171.1168 -0.33
172.0883 C12H12O+ 1 172.0883 0.08
172.1247 C13H16+ 1 172.1247 0.4
173.0961 C12H13O+ 1 173.0961 0.11
173.1325 C13H17+ 1 173.1325 0.08
174.104 C12H14O+ 1 174.1039 0.42
175.1118 C12H15O+ 1 175.1117 0.16
175.1482 C13H19+ 1 175.1481 0.3
176.1196 C12H16O+ 1 176.1196 0.13
177.1275 C12H17O+ 1 177.1274 0.39
178.0777 C14H10+ 1 178.0777 -0.23
179.0855 C14H11+ 1 179.0855 -0.37
180.0933 C14H12+ 1 180.0934 -0.18
181.1012 C14H13+ 1 181.1012 -0.09
182.0728 C13H10O+ 1 182.0726 1.17
182.109 C14H14+ 1 182.109 0.26
183.1168 C14H15+ 1 183.1168 0.13
184.0889 C13H12O+ 1 184.0883 3.28
184.1247 C14H16+ 1 184.1247 0.1
185.0962 C13H13O+ 1 185.0961 0.8
185.1325 C14H17+ 1 185.1325 -0.15
186.1039 C13H14O+ 1 186.1039 0.02
186.1403 C14H18+ 1 186.1403 0.1
187.1116 C13H15O+ 1 187.1117 -0.49
187.1481 C14H19+ 1 187.1481 -0.2
188.1195 C13H16O+ 1 188.1196 -0.46
189.1273 C13H17O+ 1 189.1274 -0.64
191.0856 C15H11+ 1 191.0855 0.59
191.107 C12H15O2+ 1 191.1067 1.69
192.0929 C15H12+ 1 192.0934 -2.3
193.1012 C15H13+ 1 193.1012 0.02
193.1225 C12H17O2+ 1 193.1223 0.9
194.109 C15H14+ 1 194.109 -0.06
195.1168 C15H15+ 1 195.1168 0.07
196.0884 C14H12O+ 1 196.0883 0.68
196.1246 C15H16+ 1 196.1247 -0.21
197.0964 C14H13O+ 1 197.0961 1.46
197.1325 C15H17+ 1 197.1325 0.12
198.104 C14H14O+ 1 198.1039 0.57
198.1402 C15H18+ 1 198.1403 -0.72
199.1117 C14H15O+ 1 199.1117 -0.06
199.1483 C15H19+ 1 199.1481 0.67
200.1195 C14H16O+ 1 200.1196 -0.58
201.1274 C14H17O+ 1 201.1274 0.14
201.1638 C15H21+ 1 201.1638 -0.04
203.0851 C16H11+ 1 203.0855 -2.05
203.143 C14H19O+ 1 203.143 -0.21
204.0933 C16H12+ 1 204.0934 -0.45
205.1013 C16H13+ 1 205.1012 0.45
206.1093 C16H14+ 1 206.109 1.4
207.1169 C16H15+ 1 207.1168 0.16
208.1247 C16H16+ 1 208.1247 -0.01
209.1326 C16H17+ 1 209.1325 0.4
210.1039 C15H14O+ 1 210.1039 -0.13
210.1404 C16H18+ 1 210.1403 0.66
211.1118 C15H15O+ 1 211.1117 0.18
211.1482 C16H19+ 1 211.1481 0.16
212.1194 C15H16O+ 1 212.1196 -0.88
212.1556 C16H20+ 1 212.156 -1.61
213.1274 C15H17O+ 1 213.1274 0.09
213.164 C16H21+ 1 213.1638 0.95
214.1351 C15H18O+ 1 214.1352 -0.4
215.1426 C15H19O+ 1 215.143 -1.91
217.1012 C17H13+ 1 217.1012 -0.08
217.1224 C14H17O2+ 1 217.1223 0.29
217.1589 C15H21O+ 1 217.1587 0.87
218.1088 C17H14+ 1 218.109 -0.83
219.1168 C17H15+ 1 219.1168 -0.12
220.1246 C17H16+ 1 220.1247 -0.33
221.0957 C16H13O+ 1 221.0961 -1.63
221.1325 C17H17+ 1 221.1325 0.24
222.103 C16H14O+ 1 222.1039 -4.22
222.1403 C17H18+ 1 222.1403 0.08
223.1121 C16H15O+ 1 223.1117 1.38
223.1481 C17H19+ 1 223.1481 -0.12
224.1193 C16H16O+ 1 224.1196 -1.19
224.1555 C17H20+ 1 224.156 -1.84
225.1275 C16H17O+ 1 225.1274 0.39
225.1639 C17H21+ 1 225.1638 0.41
226.1355 C16H18O+ 1 226.1352 1.25
226.1718 C17H22+ 1 226.1716 0.92
227.1431 C16H19O+ 1 227.143 0.34
227.1794 C17H23+ 1 227.1794 -0.08
228.1509 C16H20O+ 1 228.1509 0.1
229.1586 C16H21O+ 1 229.1587 -0.23
231.1165 C18H15+ 1 231.1168 -1.33
232.1245 C18H16+ 1 232.1247 -0.65
233.1324 C18H17+ 1 233.1325 -0.29
234.1402 C18H18+ 1 234.1403 -0.56
235.1114 C17H15O+ 1 235.1117 -1.54
235.1483 C18H19+ 1 235.1481 0.78
236.1198 C17H16O+ 1 236.1196 1.16
236.156 C18H20+ 1 236.156 0.16
237.1274 C17H17O+ 1 237.1274 -0.05
237.1639 C18H21+ 1 237.1638 0.56
238.1352 C17H18O+ 1 238.1352 -0.24
239.1429 C17H19O+ 1 239.143 -0.47
240.1506 C17H20O+ 1 240.1509 -1.19
241.1587 C17H21O+ 1 241.1587 -0.05
242.1658 C17H22O+ 1 242.1665 -2.88
243.1746 C17H23O+ 1 243.1743 0.94
245.1329 C19H17+ 1 245.1325 1.73
245.1533 C16H21O2+ 1 245.1536 -1.29
246.1399 C19H18+ 1 246.1403 -1.67
247.1482 C19H19+ 1 247.1481 0.5
249.1632 C19H21+ 1 249.1638 -2.16
250.1343 C18H18O+ 1 250.1352 -3.74
251.1429 C18H19O+ 1 251.143 -0.4
251.1791 C19H23+ 1 251.1794 -1.18
252.1508 C18H20O+ 1 252.1509 -0.22
252.1875 C19H24+ 1 252.1873 0.78
253.1587 C18H21O+ 1 253.1587 -0.13
253.1949 C19H25+ 1 253.1951 -0.54
254.1664 C18H22O+ 1 254.1665 -0.54
255.1375 C17H19O2+ 1 255.138 -1.91
255.1744 C18H23O+ 1 255.1743 0.31
263.1432 C19H19O+ 1 263.143 0.75
263.179 C20H23+ 1 263.1794 -1.74
265.1584 C19H21O+ 1 265.1587 -0.95
265.1953 C20H25+ 1 265.1951 0.73
267.1742 C19H23O+ 1 267.1743 -0.34
269.1892 C19H25O+ 1 269.19 -2.9
271.1695 C18H23O2+ 1 271.1693 0.9
275.1794 C21H23+ 1 275.1794 -0.14
278.1664 C20H22O+ 1 278.1665 -0.31
283.1691 C19H23O2+ 1 283.1693 -0.59
293.1902 C21H25O+ 1 293.19 0.61
296.1766 C20H24O2+ 1 296.1771 -1.76
299.1644 C19H23O3+ 1 299.1642 0.63
314.1874 C20H26O3+ 1 314.1876 -0.88
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
51.0228 81629.9 2
53.0022 243753.9 6
53.0385 693951.3 19
55.0178 2197087.5 60
55.0542 4091376.2 113
57.0335 478191.2 13
57.0699 178888 4
59.0491 75933.2 2
61.0284 597681.8 16
63.0227 97490 2
65.0385 593638.4 16
67.0542 6137772.5 169
67.9892 64866 1
69.0335 2050723 56
69.0699 2715467.2 75
71.0491 908676.1 25
77.0385 723309.4 20
79.0542 12873121 356
81.0699 10359280 286
83.0491 8295532.5 229
85.0648 352942.8 9
87.0441 2125111 58
91.0542 13136983 363
93.0699 15635660 432
95.0491 2887651 79
95.0855 11712654 324
97.0648 22925648 634
99.0441 868164.6 24
99.0801 55674.3 1
101.0597 1119645.2 30
103.0542 728281 20
104.0618 65757.7 1
105.0699 20437382 565
106.0775 75009.3 2
107.0491 2597816.2 71
107.0855 14044729 388
108.0569 121715.9 3
109.0648 13178737 364
109.1012 1625925.1 45
111.044 1251707.2 34
111.0804 634072.8 17
113.0598 104230.7 2
115.0542 1312195.5 36
116.0621 381216.7 10
117.0699 6548300.5 181
118.0774 45179.6 1
119.0855 14736949 407
121.0648 36093500 999
121.1012 3071230.8 85
123.0804 17470930 483
125.0597 98961.6 2
125.0958 45546.3 1
126.0459 46992.6 1
127.0753 209374.5 5
128.0619 2026459.2 56
129.0699 5046113.5 139
130.0777 1052101.6 29
131.0855 12176101 337
132.057 183222.8 5
132.0932 176830.5 4
133.0648 1843723.9 51
133.1012 10144157 280
134.0724 93092.6 2
135.0804 5750200.5 159
135.1168 1982174.1 54
137.0595 87865.4 2
137.0961 1024333.2 28
139.0751 227980.8 6
141.0698 1952115.5 54
142.0777 3535225.8 97
143.0856 9561349 264
144.0569 54034.5 1
144.0935 917416 25
145.0648 1175843.6 32
145.1012 13455841 372
146.0728 420875 11
146.1089 193234.8 5
147.0804 4936030.5 136
147.1168 5578304 154
148.088 667267.2 18
149.0961 2261679.2 62
149.1323 695121.6 19
151.0755 60587.5 1
151.1117 109600.6 3
153.0696 490000.5 13
153.0909 303833.8 8
154.0778 1014951.1 28
155.0855 4594806.5 127
156.0934 4482174 124
157.1012 9130037 252
158.0727 309457 8
158.1092 572332.4 15
159.0805 2400525 66
159.1168 7251422 200
160.0881 394674.5 10
160.1244 103024.4 2
161.0961 3807953.2 105
161.1325 1346408.1 37
162.1039 210587.5 5
163.1117 8128141.5 224
165.0697 788151.6 21
165.0909 101628.3 2
166.0779 347317.2 9
167.0855 1685323 46
168.0934 1524302.9 42
169.1012 5671652.5 156
170.0722 85680.8 2
170.1091 523496.5 14
171.0806 686656.5 19
171.1168 6246195.5 172
172.0883 115439.1 3
172.1247 259604 7
173.0961 2379620.5 65
173.1325 2218855 61
174.104 294870.7 8
175.1118 3140062.5 86
175.1482 202626.4 5
176.1196 299032.5 8
177.1275 736956.3 20
178.0777 274208.3 7
179.0855 1135799.4 31
180.0933 773717.1 21
181.1012 2984276.2 82
182.0728 85509.4 2
182.109 1427804.8 39
183.1168 3717044.2 102
184.0889 62836.8 1
184.1247 378488.2 10
185.0962 772124.9 21
185.1325 2769245.2 76
186.1039 96267.1 2
186.1403 346947.1 9
187.1116 1402219.8 38
187.1481 1027415.8 28
188.1195 209289.8 5
189.1273 1707606.2 47
191.0856 122128.9 3
191.107 69809.6 1
192.0929 391591.8 10
193.1012 1289216.1 35
193.1225 72213.9 1
194.109 929957.1 25
195.1168 2931947.5 81
196.0884 112336.8 3
196.1246 668366 18
197.0964 448050.9 12
197.1325 2865023 79
198.104 189880.1 5
198.1402 84522.9 2
199.1117 780129 21
199.1483 925251.8 25
200.1195 210349.2 5
201.1274 1174143.8 32
201.1638 247712.3 6
203.0851 58526.3 1
203.143 340188.7 9
204.0933 122808.6 3
205.1013 629592.7 17
206.1093 397365.2 10
207.1169 1174894.5 32
208.1247 785634.8 21
209.1326 2250212.2 62
210.1039 91492 2
210.1404 383258.8 10
211.1118 907391.7 25
211.1482 1475108.8 40
212.1194 263162.7 7
212.1556 62744 1
213.1274 847316.8 23
213.164 570330.3 15
214.1351 334321.2 9
215.1426 490069.1 13
217.1012 88237.3 2
217.1224 58324.9 1
217.1589 47517.7 1
218.1088 273502.5 7
219.1168 464637.6 12
220.1246 488833.1 13
221.0957 69822.3 1
221.1325 858613.1 23
222.103 156373.7 4
222.1403 288649.6 7
223.1121 402303.8 11
223.1481 1404269.1 38
224.1193 180381.4 4
224.1555 97303.2 2
225.1275 602705.4 16
225.1639 876920 24
226.1355 244913 6
226.1718 97336.5 2
227.1431 923195.1 25
227.1794 109124.3 3
228.1509 401233.7 11
229.1586 615030 17
231.1165 289922.6 8
232.1245 201776.3 5
233.1324 453394 12
234.1402 208152 5
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//
