ACCESSION: MSBNK-Eawag-EQ319803
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00dj-2920000000-b29d21507e63bc379164
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.09
53.0022 C3HO+ 1 53.0022 1.11
53.0384 C4H5+ 1 53.0386 -3.33
55.0178 C3H3O+ 1 55.0178 -0.2
55.0542 C4H7+ 1 55.0542 -0.12
57.0335 C3H5O+ 1 57.0335 -0.37
57.0699 C4H9+ 1 57.0699 0.06
59.0491 C3H7O+ 1 59.0491 -0.02
61.0284 C2H5O2+ 1 61.0284 -0.91
65.0385 C5H5+ 1 65.0386 -0.87
67.0542 C5H7+ 1 67.0542 -0.25
69.0334 C4H5O+ 1 69.0335 -0.74
69.0699 C5H9+ 1 69.0699 -0.39
71.0491 C4H7O+ 1 71.0491 0.12
73.0648 C4H9O+ 1 73.0648 0.12
77.0385 C6H5+ 1 77.0386 -1.51
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.38
83.0854 C6H11+ 1 83.0855 -1.16
85.0648 C5H9O+ 1 85.0648 -0.02
87.0441 C4H7O2+ 1 87.0441 0.05
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.47
95.0492 C6H7O+ 1 95.0491 0.2
95.0855 C7H11+ 1 95.0855 0.03
97.0648 C6H9O+ 1 97.0648 0.3
99.0441 C5H7O2+ 1 99.0441 0.45
99.0804 C6H11O+ 1 99.0804 -0.22
101.0597 C5H9O2+ 1 101.0597 0.24
103.0541 C8H7+ 1 103.0542 -1.03
105.0699 C8H9+ 1 105.0699 0.13
107.0491 C7H7O+ 1 107.0491 -0.2
107.0855 C8H11+ 1 107.0855 -0.06
109.0648 C7H9O+ 1 109.0648 0.17
109.1012 C8H13+ 1 109.1012 0.12
111.0441 C6H7O2+ 1 111.0441 0.22
111.0804 C7H11O+ 1 111.0804 0.08
113.0597 C6H9O2+ 1 113.0597 0.12
115.0541 C9H7+ 1 115.0542 -1.54
115.0751 C6H11O2+ 1 115.0754 -1.96
117.0699 C9H9+ 1 117.0699 -0.06
119.0856 C9H11+ 1 119.0855 0.36
121.0648 C8H9O+ 1 121.0648 -0.01
121.1012 C9H13+ 1 121.1012 -0.06
123.0804 C8H11O+ 1 123.0804 -0.26
125.0596 C7H9O2+ 1 125.0597 -0.69
125.0962 C8H13O+ 1 125.0961 0.87
127.054 C10H7+ 1 127.0542 -2.18
127.0753 C7H11O2+ 1 127.0754 -0.6
128.0618 C10H8+ 1 128.0621 -1.57
129.0699 C10H9+ 1 129.0699 -0.05
130.0776 C10H10+ 1 130.0777 -0.86
131.0855 C10H11+ 1 131.0855 0.1
132.0938 C10H12+ 1 132.0934 3.01
133.0648 C9H9O+ 1 133.0648 0.14
133.1012 C10H13+ 1 133.1012 -0.05
135.0804 C9H11O+ 1 135.0804 -0.31
135.1168 C10H15+ 1 135.1168 -0.35
137.0597 C8H9O2+ 1 137.0597 -0.26
137.0961 C9H13O+ 1 137.0961 -0.16
139.0752 C8H11O2+ 1 139.0754 -0.91
139.1119 C9H15O+ 1 139.1117 1.21
141.0697 C11H9+ 1 141.0699 -1.32
142.0777 C11H10+ 1 142.0777 0.27
143.0856 C11H11+ 1 143.0855 0.3
144.0934 C11H12+ 1 144.0934 0.06
145.1012 C11H13+ 1 145.1012 0.02
146.0726 C10H10O+ 1 146.0726 -0.04
146.1096 C11H14+ 1 146.109 4.09
147.0804 C10H11O+ 1 147.0804 -0.01
147.1168 C11H15+ 1 147.1168 -0.18
148.0884 C10H12O+ 1 148.0883 0.63
149.0961 C10H13O+ 1 149.0961 0.26
149.1325 C11H17+ 1 149.1325 0.09
151.0753 C9H11O2+ 1 151.0754 -0.04
151.1115 C10H15O+ 1 151.1117 -1.33
153.091 C9H13O2+ 1 153.091 0.09
154.0776 C12H10+ 1 154.0777 -0.6
155.0855 C12H11+ 1 155.0855 -0.04
156.0934 C12H12+ 1 156.0934 0.24
157.1012 C12H13+ 1 157.1012 0.08
158.0727 C11H10O+ 1 158.0726 0.28
158.109 C12H14+ 1 158.109 -0.26
159.0804 C11H11O+ 1 159.0804 -0.01
159.1168 C12H15+ 1 159.1168 0.08
160.0882 C11H12O+ 1 160.0883 -0.17
160.1246 C12H16+ 1 160.1247 -0.32
161.0961 C11H13O+ 1 161.0961 -0.13
161.1325 C12H17+ 1 161.1325 0.21
162.1035 C11H14O+ 1 162.1039 -2.45
163.1117 C11H15O+ 1 163.1117 -0.13
165.0693 C13H9+ 1 165.0699 -3.8
165.091 C10H13O2+ 1 165.091 0.14
165.1276 C11H17O+ 1 165.1274 1.56
166.0777 C13H10+ 1 166.0777 -0.13
167.0855 C13H11+ 1 167.0855 0.08
167.1067 C10H15O2+ 1 167.1067 0.44
168.0934 C13H12+ 1 168.0934 0.58
169.1012 C13H13+ 1 169.1012 0.02
170.1091 C13H14+ 1 170.109 0.46
171.0804 C12H11O+ 1 171.0804 -0.01
171.1168 C13H15+ 1 171.1168 -0.16
172.1245 C13H16+ 1 172.1247 -0.77
173.0961 C12H13O+ 1 173.0961 0.11
173.1325 C13H17+ 1 173.1325 0.25
174.1038 C12H14O+ 1 174.1039 -0.38
175.1118 C12H15O+ 1 175.1117 0.11
175.1481 C13H19+ 1 175.1481 0.02
176.1195 C12H16O+ 1 176.1196 -0.49
177.0911 C11H13O2+ 1 177.091 0.7
177.1274 C12H17O+ 1 177.1274 -0.01
179.0855 C14H11+ 1 179.0855 0.02
179.1067 C11H15O2+ 1 179.1067 0.24
180.0933 C14H12+ 1 180.0934 -0.01
181.1012 C14H13+ 1 181.1012 0.24
182.1091 C14H14+ 1 182.109 0.37
183.1169 C14H15+ 1 183.1168 0.24
184.1244 C14H16+ 1 184.1247 -1.26
185.0961 C13H13O+ 1 185.0961 -0.12
185.1325 C14H17+ 1 185.1325 0.02
186.1041 C13H14O+ 1 186.1039 0.72
186.1402 C14H18+ 1 186.1403 -0.55
187.1117 C13H15O+ 1 187.1117 -0.06
187.1481 C14H19+ 1 187.1481 0.07
188.1195 C13H16O+ 1 188.1196 -0.14
189.1274 C13H17O+ 1 189.1274 -0.17
191.1067 C12H15O2+ 1 191.1067 0.39
191.1427 C13H19O+ 1 191.143 -1.94
192.094 C15H12+ 1 192.0934 3.32
193.1013 C15H13+ 1 193.1012 0.59
193.1224 C12H17O2+ 1 193.1223 0.33
194.1089 C15H14+ 1 194.109 -0.58
195.1169 C15H15+ 1 195.1168 0.22
196.1249 C15H16+ 1 196.1247 1.11
197.096 C14H13O+ 1 197.0961 -0.41
197.1325 C15H17+ 1 197.1325 0.17
198.104 C14H14O+ 1 198.1039 0.62
198.1405 C15H18+ 1 198.1403 0.9
199.1117 C14H15O+ 1 199.1117 -0.06
199.1481 C15H19+ 1 199.1481 -0.39
201.1274 C14H17O+ 1 201.1274 0.09
201.1637 C15H21+ 1 201.1638 -0.58
202.1358 C14H18O+ 1 202.1352 2.74
203.1063 C13H15O2+ 1 203.1067 -1.85
203.1432 C14H19O+ 1 203.143 0.63
205.101 C16H13+ 1 205.1012 -0.86
205.1223 C13H17O2+ 1 205.1223 0.07
206.1092 C16H14+ 1 206.109 1.01
207.1168 C16H15+ 1 207.1168 -0.08
207.138 C13H19O2+ 1 207.138 0.02
208.1242 C16H16+ 1 208.1247 -1.98
209.096 C15H13O+ 1 209.0961 -0.53
209.1325 C16H17+ 1 209.1325 0.01
210.1037 C15H14O+ 1 210.1039 -0.79
210.1402 C16H18+ 1 210.1403 -0.53
211.1117 C15H15O+ 1 211.1117 -0.2
211.1482 C16H19+ 1 211.1481 0.3
212.1198 C15H16O+ 1 212.1196 1.19
212.1558 C16H20+ 1 212.156 -0.86
213.1274 C15H17O+ 1 213.1274 -0.05
213.1638 C16H21+ 1 213.1638 0.2
214.1352 C15H18O+ 1 214.1352 -0.31
215.1431 C15H19O+ 1 215.143 0.27
217.1223 C14H17O2+ 1 217.1223 -0.03
217.1587 C15H21O+ 1 217.1587 -0.05
218.1092 C17H14+ 1 218.109 1.05
219.1167 C17H15+ 1 219.1168 -0.53
219.138 C14H19O2+ 1 219.138 0.29
220.1247 C17H16+ 1 220.1247 0.04
221.1325 C17H17+ 1 221.1325 0.24
222.1039 C16H14O+ 1 222.1039 -0.03
222.1402 C17H18+ 1 222.1403 -0.41
223.1121 C16H15O+ 1 223.1117 1.65
223.1482 C17H19+ 1 223.1481 0.24
224.1197 C16H16O+ 1 224.1196 0.42
224.1562 C17H20+ 1 224.156 1.28
225.1275 C16H17O+ 1 225.1274 0.39
225.1638 C17H21+ 1 225.1638 0.06
226.1352 C16H18O+ 1 226.1352 -0.21
227.1431 C16H19O+ 1 227.143 0.08
227.1792 C17H23+ 1 227.1794 -1.09
228.151 C16H20O+ 1 228.1509 0.5
229.1228 C15H17O2+ 1 229.1223 2.2
229.1588 C16H21O+ 1 229.1587 0.39
231.1166 C18H15+ 1 231.1168 -1.15
231.1377 C15H19O2+ 1 231.138 -1.2
232.1245 C18H16+ 1 232.1247 -0.65
233.1326 C18H17+ 1 233.1325 0.53
233.1531 C15H21O2+ 1 233.1536 -2.26
234.1403 C18H18+ 1 234.1403 -0.01
235.1481 C18H19+ 1 235.1481 -0.29
236.1199 C17H16O+ 1 236.1196 1.2
236.1561 C18H20+ 1 236.156 0.46
237.1274 C17H17O+ 1 237.1274 0.08
237.1637 C18H21+ 1 237.1638 -0.11
238.1353 C17H18O+ 1 238.1352 0.35
239.1431 C17H19O+ 1 239.143 0.12
239.1796 C18H23+ 1 239.1794 0.6
241.1587 C17H21O+ 1 241.1587 -0.09
241.1949 C18H25+ 1 241.1951 -0.9
242.1665 C17H22O+ 1 242.1665 -0.15
243.1378 C16H19O2+ 1 243.138 -0.64
243.1744 C17H23O+ 1 243.1743 0.07
245.1324 C19H17+ 1 245.1325 -0.19
245.1536 C16H21O2+ 1 245.1536 -0.07
246.1402 C19H18+ 1 246.1403 -0.25
247.1485 C19H19+ 1 247.1481 1.55
247.1691 C16H23O2+ 1 247.1693 -0.75
249.1638 C19H21+ 1 249.1638 0.13
250.1347 C18H18O+ 1 250.1352 -2.03
250.1717 C19H22+ 1 250.1716 0.31
251.1431 C18H19O+ 1 251.143 0.31
251.1795 C19H23+ 1 251.1794 0.17
252.1503 C18H20O+ 1 252.1509 -2.29
252.187 C19H24+ 1 252.1873 -0.96
253.1586 C18H21O+ 1 253.1587 -0.2
253.1948 C19H25+ 1 253.1951 -1.02
254.1664 C18H22O+ 1 254.1665 -0.34
255.1378 C17H19O2+ 1 255.138 -0.73
255.1744 C18H23O+ 1 255.1743 0.07
257.1534 C17H21O2+ 1 257.1536 -0.96
259.1693 C17H23O2+ 1 259.1693 0.01
260.1562 C20H20+ 1 260.156 0.95
263.1422 C19H19O+ 1 263.143 -3.31
263.1793 C20H23+ 1 263.1794 -0.67
265.1587 C19H21O+ 1 265.1587 0.18
265.1952 C20H25+ 1 265.1951 0.5
267.1745 C19H23O+ 1 267.1743 0.44
268.1815 C19H24O+ 1 268.1822 -2.34
269.1537 C18H21O2+ 1 269.1536 0.27
269.19 C19H25O+ 1 269.19 0.03
271.1691 C18H23O2+ 1 271.1693 -0.47
271.2059 C19H27O+ 1 271.2056 0.84
275.1794 C21H23+ 1 275.1794 -0.03
278.166 C20H22O+ 1 278.1665 -1.75
281.19 C20H25O+ 1 281.19 -0.11
283.1703 C19H23O2+ 1 283.1693 3.83
283.2056 C20H27O+ 1 283.2056 -0.18
285.1847 C19H25O2+ 1 285.1849 -0.65
287.1999 C19H27O2+ 1 287.2006 -2.32
293.19 C21H25O+ 1 293.19 -0.04
296.1772 C20H24O2+ 1 296.1771 0.4
298.1928 C20H26O2+ 1 298.1927 0.23
299.1637 C19H23O3+ 1 299.1642 -1.41
299.2003 C20H27O2+ 1 299.2006 -0.82
301.1792 C19H25O3+ 1 301.1798 -2.1
303.1962 C19H27O3+ 1 303.1955 2.3
311.2005 C21H27O2+ 1 311.2006 -0.15
314.1878 C20H26O3+ 1 314.1876 0.55
329.2112 C21H29O3+ 1 329.2111 0.15
347.2215 C21H31O4+ 1 347.2217 -0.65
PK$NUM_PEAK: 252
PK$PEAK: m/z int. rel.int.
51.0228 70606 1
53.0022 55423.5 1
53.0384 361184 8
55.0178 974930.2 23
55.0542 1940032.8 46
57.0335 306433.2 7
57.0699 96584.5 2
59.0491 111547.4 2
61.0284 498606.6 11
65.0385 115221.3 2
67.0542 3038843 72
69.0334 1464302.6 35
69.0699 1586197.9 38
71.0491 653268.9 15
73.0648 89228.2 2
77.0385 338500.9 8
79.0542 5517845.5 132
81.0699 7374439.5 176
83.0491 7819167 187
83.0854 520449.9 12
85.0648 797404.2 19
87.0441 3056512.5 73
91.0542 4582121.5 109
93.0699 10061000 241
95.0492 1254621.9 30
95.0855 9142558 219
97.0648 25171920 603
99.0441 961539.1 23
99.0804 236023 5
101.0597 3597862.5 86
103.0541 215888 5
105.0699 10204449 244
107.0491 1895111.8 45
107.0855 12747799 305
109.0648 12457928 298
109.1012 2552202.8 61
111.0441 1201904.2 28
111.0804 1020546.1 24
113.0597 121340.1 2
115.0541 424632.6 10
115.0751 65000.4 1
117.0699 3572938 85
119.0856 11044500 264
121.0648 41640872 999
121.1012 4400911.5 105
123.0804 21487024 515
125.0596 230437.2 5
125.0962 125156 3
127.054 61861.6 1
127.0753 284008.1 6
128.0618 480174.4 11
129.0699 2530543.2 60
130.0776 114363 2
131.0855 9572121 229
132.0938 59719.8 1
133.0648 1551867.1 37
133.1012 11491426 275
135.0804 10544526 252
135.1168 3538477.8 84
137.0597 221689.5 5
137.0961 2067042.9 49
139.0752 366445.4 8
139.1119 76892 1
141.0697 908803.5 21
142.0777 792724.8 19
143.0856 7916109 189
144.0934 275049.2 6
145.1012 12587027 301
146.0726 207985.4 4
146.1096 75200.4 1
147.0804 6297826.5 151
147.1168 7957981.5 190
148.0884 98249 2
149.0961 4035689.2 96
149.1325 1472891.6 35
151.0753 272218.9 6
151.1115 386928.9 9
153.091 1404410.8 33
154.0776 239147.8 5
155.0855 3444476 82
156.0934 1957698.8 46
157.1012 11302247 271
158.0727 86754.4 2
158.109 258704.4 6
159.0804 2691440.5 64
159.1168 9711019 232
160.0882 60886 1
160.1246 95033.6 2
161.0961 5976624.5 143
161.1325 2739553 65
162.1035 56380.1 1
163.1117 10776167 258
165.0693 109039 2
165.091 328263.2 7
165.1276 185634.7 4
166.0777 70608.4 1
167.0855 781583.8 18
167.1067 209826.9 5
168.0934 568764.6 13
169.1012 6970695 167
170.1091 291467.7 6
171.0804 1052739.1 25
171.1168 11850414 284
172.1245 89326.3 2
173.0961 3645464.8 87
173.1325 3789869.2 90
174.1038 117693.7 2
175.1118 8286934.5 198
175.1481 698206.8 16
176.1195 317582 7
177.0911 116722.3 2
177.1274 2072505 49
179.0855 389412.8 9
179.1067 436857.7 10
180.0933 271046.5 6
181.1012 2341754.2 56
182.1091 827424.4 19
183.1169 5810891 139
184.1244 229351.7 5
185.0961 1492472.9 35
185.1325 4814570.5 115
186.1041 61238.1 1
186.1402 187445.8 4
187.1117 4213163.5 101
187.1481 2136394 51
188.1195 75015.9 1
189.1274 5149551 123
191.1067 95953.4 2
191.1427 306483.3 7
192.094 62180.7 1
193.1013 1080055.9 25
193.1224 1215341.6 29
194.1089 426729.4 10
195.1169 3644505.2 87
196.1249 450130.9 10
197.096 838725.8 20
197.1325 4610518 110
198.104 82584.2 1
198.1405 75948.6 1
199.1117 1709107.5 41
199.1481 1808655.8 43
201.1274 3376250.2 80
201.1637 774826.8 18
202.1358 59437 1
203.1063 474362.7 11
203.1432 698526.1 16
205.101 433897.5 10
205.1223 394917.6 9
206.1092 97239.8 2
207.1168 1544304 37
207.138 328231.9 7
208.1242 398959.8 9
209.096 324679.5 7
209.1325 4372549.5 104
210.1037 67661.5 1
210.1402 465080.1 11
211.1117 1595101 38
211.1482 4384514.5 105
212.1198 103832.5 2
212.1558 79575.2 1
213.1274 1863192.9 44
213.1638 1058143.8 25
214.1352 205637.1 4
215.1431 1982658.5 47
217.1223 277810.6 6
217.1587 112189.9 2
218.1092 184086.5 4
219.1167 830781.6 19
219.138 434137.9 10
220.1247 594868.8 14
221.1325 1218704.4 29
222.1039 89293.8 2
222.1402 260309.4 6
223.1121 580744.6 13
223.1482 3809697.5 91
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//
