ACCESSION: MSBNK-Eawag-EQ319805
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0596-4900000000-0fdf5a6f27425f6540ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -4.03
51.0229 C4H3+ 1 51.0229 -1.3
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 -0.31
53.9975 C2NO+ 1 53.9974 1.3
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 0.06
57.0335 C3H5O+ 1 57.0335 0.33
57.0699 C4H9+ 1 57.0699 0.06
59.0491 C3H7O+ 1 59.0491 -0.53
61.0284 C2H5O2+ 1 61.0284 -0.1
63.0228 C5H3+ 1 63.0229 -2.32
65.0385 C5H5+ 1 65.0386 -0.72
66.0463 C5H6+ 1 66.0464 -1.69
67.0542 C5H7+ 1 67.0542 -0.25
67.9892 C3O2+ 1 67.9893 -0.45
69.0335 C4H5O+ 1 69.0335 -0.45
69.0699 C5H9+ 1 69.0699 -0.39
71.0491 C4H7O+ 1 71.0491 -0.72
77.0384 C6H5+ 1 77.0386 -1.64
78.0463 C6H6+ 1 78.0464 -1.17
79.0542 C6H7+ 1 79.0542 -0.46
80.062 C6H8+ 1 80.0621 -0.02
81.0335 C5H5O+ 1 81.0335 -0.14
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.5
85.065 C5H9O+ 1 85.0648 2.1
87.0441 C4H7O2+ 1 87.0441 0.39
91.0542 C7H7+ 1 91.0542 0.15
92.0621 C7H8+ 1 92.0621 0.52
93.0699 C7H9+ 1 93.0699 0.36
94.0413 C6H6O+ 1 94.0413 -0.49
95.0491 C6H7O+ 1 95.0491 -0.12
95.0855 C7H11+ 1 95.0855 -0.07
97.0648 C6H9O+ 1 97.0648 0.19
99.0441 C5H7O2+ 1 99.0441 0.24
101.0597 C5H9O2+ 1 101.0597 -0.06
103.0542 C8H7+ 1 103.0542 -0.16
104.0621 C8H8+ 1 104.0621 0.18
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 0.13
106.0412 C7H6O+ 1 106.0413 -1.19
106.0777 C8H10+ 1 106.0777 -0.39
107.0491 C7H7O+ 1 107.0491 -0.2
107.0855 C8H11+ 1 107.0855 -0.16
108.0569 C7H8O+ 1 108.057 -0.61
109.0648 C7H9O+ 1 109.0648 0.08
109.1012 C8H13+ 1 109.1012 -0.15
111.044 C6H7O2+ 1 111.0441 -0.32
111.0804 C7H11O+ 1 111.0804 -0.19
115.0542 C9H7+ 1 115.0542 -0.14
116.062 C9H8+ 1 116.0621 -0.01
117.0699 C9H9+ 1 117.0699 -0.14
118.0776 C9H10+ 1 118.0777 -0.52
119.0605 C7H7N2+ 1 119.0604 0.8
119.0855 C9H11+ 1 119.0855 0.2
121.0648 C8H9O+ 1 121.0648 -0.01
121.1011 C9H13+ 1 121.1012 -0.47
122.0726 C8H10O+ 1 122.0726 -0.22
123.0804 C8H11O+ 1 123.0804 -0.34
125.0599 C7H9O2+ 1 125.0597 1.63
128.062 C10H8+ 1 128.0621 -0.33
129.0698 C10H9+ 1 129.0699 -0.28
130.0777 C10H10+ 1 130.0777 0.22
131.0855 C10H11+ 1 131.0855 0.1
132.057 C9H8O+ 1 132.057 0.18
132.0935 C10H12+ 1 132.0934 1.05
133.0648 C9H9O+ 1 133.0648 -0.24
133.1011 C10H13+ 1 133.1012 -0.28
134.0727 C9H10O+ 1 134.0726 0.7
135.0804 C9H11O+ 1 135.0804 -0.38
135.1167 C10H15+ 1 135.1168 -0.79
137.0961 C9H13O+ 1 137.0961 -0.23
141.0698 C11H9+ 1 141.0699 -0.33
142.0777 C11H10+ 1 142.0777 0.27
143.0856 C11H11+ 1 143.0855 0.16
144.057 C10H8O+ 1 144.057 0.03
144.0934 C11H12+ 1 144.0934 0.2
145.0648 C10H9O+ 1 145.0648 -0.08
145.1012 C11H13+ 1 145.1012 -0.12
146.0727 C10H10O+ 1 146.0726 0.37
146.109 C11H14+ 1 146.109 0.26
147.0804 C10H11O+ 1 147.0804 -0.21
147.1168 C11H15+ 1 147.1168 -0.39
148.0882 C10H12O+ 1 148.0883 -0.79
149.0961 C10H13O+ 1 149.0961 0.26
149.1326 C11H17+ 1 149.1325 0.69
152.0619 C12H8+ 1 152.0621 -0.73
153.0699 C12H9+ 1 153.0699 0.09
154.0777 C12H10+ 1 154.0777 -0.08
155.0602 C10H7N2+ 1 155.0604 -0.8
155.0855 C12H11+ 1 155.0855 -0.24
156.0934 C12H12+ 1 156.0934 0.18
157.0647 C11H9O+ 1 157.0648 -0.84
157.1012 C12H13+ 1 157.1012 0.02
158.0727 C11H10O+ 1 158.0726 0.66
158.109 C12H14+ 1 158.109 -0.2
159.0804 C11H11O+ 1 159.0804 -0.45
159.1168 C12H15+ 1 159.1168 0.08
160.0883 C11H12O+ 1 160.0883 0.15
160.1246 C12H16+ 1 160.1247 -0.14
161.0961 C11H13O+ 1 161.0961 -0.01
161.1324 C12H17+ 1 161.1325 -0.29
162.104 C11H14O+ 1 162.1039 0.27
163.1117 C11H15O+ 1 163.1117 -0.13
165.0698 C13H9+ 1 165.0699 -0.28
166.0778 C13H10+ 1 166.0777 0.71
167.0855 C13H11+ 1 167.0855 -0.1
168.0933 C13H12+ 1 168.0934 -0.07
169.1012 C13H13+ 1 169.1012 -0.04
170.1089 C13H14+ 1 170.109 -0.36
171.0803 C12H11O+ 1 171.0804 -0.71
171.1168 C13H15+ 1 171.1168 -0.27
172.0884 C12H12O+ 1 172.0883 0.89
172.1247 C13H16+ 1 172.1247 0.22
173.096 C12H13O+ 1 173.0961 -0.7
173.1325 C13H17+ 1 173.1325 -0.04
174.1039 C12H14O+ 1 174.1039 -0.09
175.1117 C12H15O+ 1 175.1117 -0.07
177.1277 C12H17O+ 1 177.1274 1.63
178.0776 C14H10+ 1 178.0777 -0.4
179.0855 C14H11+ 1 179.0855 -0.32
180.0934 C14H12+ 1 180.0934 0.21
181.1011 C14H13+ 1 181.1012 -0.15
182.109 C14H14+ 1 182.109 0.26
183.0802 C13H11O+ 1 183.0804 -1.32
183.1168 C14H15+ 1 183.1168 -0.09
184.0882 C13H12O+ 1 184.0883 -0.36
184.1244 C14H16+ 1 184.1247 -1.15
185.0962 C13H13O+ 1 185.0961 0.37
185.1325 C14H17+ 1 185.1325 0.29
186.1037 C13H14O+ 1 186.1039 -1
186.1403 C14H18+ 1 186.1403 0.04
187.1117 C13H15O+ 1 187.1117 -0.12
187.148 C14H19+ 1 187.1481 -0.52
188.1195 C13H16O+ 1 188.1196 -0.3
189.1276 C13H17O+ 1 189.1274 0.94
191.0857 C15H11+ 1 191.0855 0.75
192.0935 C15H12+ 1 192.0934 0.93
193.1013 C15H13+ 1 193.1012 0.64
194.109 C15H14+ 1 194.109 0.04
195.1168 C15H15+ 1 195.1168 0.12
196.0883 C14H12O+ 1 196.0883 0.22
196.1246 C15H16+ 1 196.1247 -0.47
197.0962 C14H13O+ 1 197.0961 0.7
197.1322 C15H17+ 1 197.1325 -1.15
198.1036 C14H14O+ 1 198.1039 -1.6
199.112 C14H15O+ 1 199.1117 1.35
199.1484 C15H19+ 1 199.1481 1.57
200.1198 C14H16O+ 1 200.1196 1.37
201.1274 C14H17O+ 1 201.1274 0.09
202.0774 C16H10+ 1 202.0777 -1.49
202.1348 C14H18O+ 1 202.1352 -2.01
203.0856 C16H11+ 1 203.0855 0.41
204.0932 C16H12+ 1 204.0934 -0.65
205.1013 C16H13+ 1 205.1012 0.45
206.1092 C16H14+ 1 206.109 0.77
207.1171 C16H15+ 1 207.1168 1.08
208.088 C15H12O+ 1 208.0883 -1.47
208.1245 C16H16+ 1 208.1247 -0.59
209.0959 C15H13O+ 1 209.0961 -0.72
209.1324 C16H17+ 1 209.1325 -0.18
210.104 C15H14O+ 1 210.1039 0.59
210.1405 C16H18+ 1 210.1403 0.8
211.1117 C15H15O+ 1 211.1117 -0.34
211.148 C16H19+ 1 211.1481 -0.55
212.1193 C15H16O+ 1 212.1196 -1.21
213.1272 C15H17O+ 1 213.1274 -1.04
214.1351 C15H18O+ 1 214.1352 -0.59
215.1428 C15H19O+ 1 215.143 -1.31
216.0932 C17H12+ 1 216.0934 -0.75
217.101 C17H13+ 1 217.1012 -0.68
218.1089 C17H14+ 1 218.109 -0.56
219.1169 C17H15+ 1 219.1168 0.24
220.1244 C17H16+ 1 220.1247 -0.92
221.1321 C17H17+ 1 221.1325 -1.48
222.1042 C16H14O+ 1 222.1039 1.14
222.1404 C17H18+ 1 222.1403 0.62
223.148 C17H19+ 1 223.1481 -0.52
224.1194 C16H16O+ 1 224.1196 -0.92
225.1274 C16H17O+ 1 225.1274 0.17
226.1355 C16H18O+ 1 226.1352 1.08
226.1723 C17H22+ 1 226.1716 3.17
227.143 C16H19O+ 1 227.143 -0.05
228.1508 C16H20O+ 1 228.1509 -0.42
231.1165 C18H15+ 1 231.1168 -1.33
233.1323 C18H17+ 1 233.1325 -0.89
234.1397 C18H18+ 1 234.1403 -2.49
235.1116 C17H15O+ 1 235.1117 -0.56
235.1483 C18H19+ 1 235.1481 0.78
237.1272 C17H17O+ 1 237.1274 -0.64
237.1639 C18H21+ 1 237.1638 0.35
239.1428 C17H19O+ 1 239.143 -0.97
240.1514 C17H20O+ 1 240.1509 2.35
241.1586 C17H21O+ 1 241.1587 -0.5
245.1321 C19H17+ 1 245.1325 -1.37
250.1356 C18H18O+ 1 250.1352 1.65
251.1792 C19H23+ 1 251.1794 -0.82
253.1584 C18H21O+ 1 253.1587 -1.23
254.1666 C18H22O+ 1 254.1665 0.17
255.1739 C18H23O+ 1 255.1743 -1.65
263.1428 C19H19O+ 1 263.143 -0.77
265.1584 C19H21O+ 1 265.1587 -0.95
268.1454 C18H20O2+ 1 268.1458 -1.5
283.1691 C19H23O2+ 1 283.1693 -0.69
299.1634 C19H23O3+ 1 299.1642 -2.54
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
50.0149 142724.1 5
51.0229 300134.4 10
53.0022 476706.5 17
53.0386 1606599.8 58
53.9975 57578.6 2
55.0178 2865612.2 103
55.0542 5943499 215
57.0335 529434.2 19
57.0699 89152.7 3
59.0491 63478.7 2
61.0284 413138.7 14
63.0228 63571.8 2
65.0385 1401501.2 50
66.0463 106091.6 3
67.0542 10912181 395
67.9892 59121.4 2
69.0335 2529994.8 91
69.0699 2645070 95
71.0491 609132.2 22
77.0384 2149465.8 77
78.0463 215526.5 7
79.0542 19541082 708
80.062 104177.4 3
81.0335 898453.2 32
81.0699 11342805 411
83.0491 7520238.5 272
85.065 91802.5 3
87.0441 901514.7 32
91.0542 26313416 954
92.0621 118236.1 4
93.0699 15567701 564
94.0413 247174.5 8
95.0491 5444062 197
95.0855 10912668 395
97.0648 19496052 707
99.0441 687402.3 24
101.0597 280363 10
103.0542 2074961.2 75
104.0621 205610.6 7
105.0448 2075817 75
105.0699 27323304 990
106.0412 116585.8 4
106.0777 234262 8
107.0491 2924304 106
107.0855 9736734 353
108.0569 311272.8 11
109.0648 11731305 425
109.1012 793978.4 28
111.044 883912.4 32
111.0804 297406.2 10
115.0542 3189431.2 115
116.062 1295738.6 46
117.0699 8907018 323
118.0776 215054.3 7
119.0605 978866.7 35
119.0855 14436932 523
121.0648 27547994 999
121.1011 1613327 58
122.0726 61453.3 2
123.0804 11495654 416
125.0599 71805.8 2
128.062 5561210.5 201
129.0698 7139623 258
130.0777 2935624 106
131.0855 11310560 410
132.057 488528 17
132.0935 352439.3 12
133.0648 1745141.5 63
133.1011 5324311.5 193
134.0727 202476.8 7
135.0804 2343486 84
135.1167 706535.7 25
137.0961 478110.5 17
141.0698 4156688.5 150
142.0777 6254140 226
143.0856 8178065.5 296
144.057 273706.3 9
144.0934 1693291.8 61
145.0648 1178915.1 42
145.1012 8448026 306
146.0727 880759.9 31
146.109 84385.2 3
147.0804 2896415.8 105
147.1168 2241859.8 81
148.0882 1600419.5 58
149.0961 1103422.2 40
149.1326 201001 7
152.0619 281626.2 10
153.0699 1470159.6 53
154.0777 1814096.6 65
155.0602 634858.4 23
155.0855 4477026.5 162
156.0934 4555573 165
157.0647 314779.1 11
157.1012 4754935.5 172
158.0727 687624.9 24
158.109 368358.9 13
159.0804 1479198.5 53
159.1168 3311186 120
160.0883 557810.3 20
160.1246 59040.9 2
161.0961 1821415.4 66
161.1324 354433.9 12
162.104 103814.7 3
163.1117 4115816 149
165.0698 1550588 56
166.0778 941633.6 34
167.0855 2445235.2 88
168.0933 1802690.5 65
169.1012 3816464 138
170.1089 752662.3 27
171.0803 610854.8 22
171.1168 2328551.5 84
172.0884 240267.6 8
172.1247 108047.4 3
173.096 1015860.8 36
173.1325 770287.4 27
174.1039 695484.7 25
175.1117 926097.1 33
177.1277 90866.6 3
178.0776 440361.7 15
179.0855 1635861.5 59
180.0934 917288.6 33
181.1011 2384596.8 86
182.109 1215611.6 44
183.0802 243846.2 8
183.1168 1827199.4 66
184.0882 199840.3 7
184.1244 250905.1 9
185.0962 547115.2 19
185.1325 1084100.5 39
186.1037 244156.1 8
186.1403 231750.1 8
187.1117 513485.2 18
187.148 213362.3 7
188.1195 222755.7 8
189.1276 434512.5 15
191.0857 449488.2 16
192.0935 487876.3 17
193.1013 1361103.1 49
194.109 922409.5 33
195.1168 1684212 61
196.0883 177636.7 6
196.1246 484810.7 17
197.0962 308812.9 11
197.1322 974925.4 35
198.1036 117811.1 4
199.112 499290.2 18
199.1484 376234.2 13
200.1198 89795.3 3
201.1274 448322.5 16
202.0774 88643.9 3
202.1348 64627.3 2
203.0856 254354.7 9
204.0932 211853.8 7
205.1013 984107.9 35
206.1092 366372.7 13
207.1171 722900.9 26
208.088 65391.7 2
208.1245 410322.7 14
209.0959 119219 4
209.1324 880950.6 31
210.104 74919.8 2
210.1405 87106.6 3
211.1117 376457.3 13
211.148 374281.3 13
212.1193 206352.3 7
213.1272 553566.5 20
214.1351 238911.4 8
215.1428 84462.4 3
216.0932 64411 2
217.101 322404.4 11
218.1089 86042.9 3
219.1169 344156.7 12
220.1244 111068.4 4
221.1321 407152.9 14
222.1042 49420.3 1
222.1404 108946.3 3
223.148 389464.8 14
224.1194 93887.8 3
225.1274 204478.3 7
226.1355 84614.7 3
226.1723 78226.1 2
227.143 445460.8 16
228.1508 380266.8 13
231.1165 255500.5 9
233.1323 230918.9 8
234.1397 49182.9 1
235.1116 115700.4 4
235.1483 207424.3 7
237.1272 86523.9 3
237.1639 195344.8 7
239.1428 255294.7 9
240.1514 80090.8 2
241.1586 95035.5 3
245.1321 114336.6 4
250.1356 75423.4 2
251.1792 56439.8 2
253.1584 116073.5 4
254.1666 54093.2 1
255.1739 68019.8 2
263.1428 80900.2 2
265.1584 68013.2 2
268.1454 264018.4 9
283.1691 220190.4 7
299.1634 201820.6 7
//
