ACCESSION: MSBNK-Eawag-EQ319806
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-052f-6900000000-d6cd49302b0991f7a681
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0228 C4H3+ 1 51.0229 -3.26
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.06
53.9974 C2NO+ 1 53.9974 -0.56
55.0178 C3H3O+ 1 55.0178 -0.38
55.0542 C4H7+ 1 55.0542 -0.12
57.0335 C3H5O+ 1 57.0335 -0.37
57.0699 C4H9+ 1 57.0699 -0.47
59.0491 C3H7O+ 1 59.0491 -1.04
61.0283 C2H5O2+ 1 61.0284 -1.24
63.0227 C5H3+ 1 63.0229 -3.28
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 0.43
67.0542 C5H7+ 1 67.0542 -0.25
67.9892 C3O2+ 1 67.9893 -0.6
69.0335 C4H5O+ 1 69.0335 -0.6
69.0698 C5H9+ 1 69.0699 -0.68
71.0491 C4H7O+ 1 71.0491 -0.72
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.59
80.062 C6H8+ 1 80.0621 -1.02
81.0335 C5H5O+ 1 81.0335 -0.14
81.0699 C6H9+ 1 81.0699 -0.33
82.0413 C5H6O+ 1 82.0413 -0.44
83.0491 C5H7O+ 1 83.0491 -0.74
87.0441 C4H7O2+ 1 87.0441 0.62
91.0542 C7H7+ 1 91.0542 -0.07
92.062 C7H8+ 1 92.0621 -0.34
93.0699 C7H9+ 1 93.0699 0.14
94.0413 C6H6O+ 1 94.0413 0.15
95.0491 C6H7O+ 1 95.0491 -0.12
95.0855 C7H11+ 1 95.0855 -0.28
97.0648 C6H9O+ 1 97.0648 0.09
99.0439 C5H7O2+ 1 99.0441 -1.07
101.0598 C5H9O2+ 1 101.0597 0.73
103.0542 C8H7+ 1 103.0542 -0.36
104.062 C8H8+ 1 104.0621 -0.5
105.0447 C6H5N2+ 1 105.0447 -0.04
105.0699 C8H9+ 1 105.0699 -0.06
106.0413 C7H6O+ 1 106.0413 0.32
106.0776 C8H10+ 1 106.0777 -1.15
107.0491 C7H7O+ 1 107.0491 -0.48
107.0855 C8H11+ 1 107.0855 -0.44
108.057 C7H8O+ 1 108.057 -0.15
109.0648 C7H9O+ 1 109.0648 -0.1
111.0441 C6H7O2+ 1 111.0441 0.22
111.0805 C7H11O+ 1 111.0804 0.71
115.0542 C9H7+ 1 115.0542 -0.14
116.062 C9H8+ 1 116.0621 -0.1
117.0698 C9H9+ 1 117.0699 -0.31
118.0777 C9H10+ 1 118.0777 -0.1
119.0604 C7H7N2+ 1 119.0604 -0.04
119.0855 C9H11+ 1 119.0855 0.03
120.057 C8H8O+ 1 120.057 0.53
121.0648 C8H9O+ 1 121.0648 -0.26
123.0804 C8H11O+ 1 123.0804 -0.5
127.0542 C10H7+ 1 127.0542 -0.37
128.062 C10H8+ 1 128.0621 -0.4
129.0698 C10H9+ 1 129.0699 -0.36
130.0777 C10H10+ 1 130.0777 -0.17
131.049 C9H7O+ 1 131.0491 -0.77
131.0855 C10H11+ 1 131.0855 -0.13
132.0569 C9H8O+ 1 132.057 -0.35
132.0933 C10H12+ 1 132.0934 -0.39
133.0647 C9H9O+ 1 133.0648 -0.69
133.1011 C10H13+ 1 133.1012 -0.28
134.0726 C9H10O+ 1 134.0726 -0.35
135.0803 C9H11O+ 1 135.0804 -0.75
135.1167 C10H15+ 1 135.1168 -1.01
137.096 C9H13O+ 1 137.0961 -0.38
140.0625 C11H8+ 1 140.0621 3.34
141.0698 C11H9+ 1 141.0699 -0.4
142.0777 C11H10+ 1 142.0777 0.13
143.0855 C11H11+ 1 143.0855 -0.05
144.057 C10H8O+ 1 144.057 0.03
144.0933 C11H12+ 1 144.0934 -0.43
145.0647 C10H9O+ 1 145.0648 -0.56
145.1011 C11H13+ 1 145.1012 -0.18
146.0725 C10H10O+ 1 146.0726 -0.87
146.1087 C11H14+ 1 146.109 -1.86
147.0804 C10H11O+ 1 147.0804 -0.42
147.1169 C11H15+ 1 147.1168 0.77
148.0882 C10H12O+ 1 148.0883 -0.38
149.096 C10H13O+ 1 149.0961 -0.68
152.0621 C12H8+ 1 152.0621 0.05
153.0698 C12H9+ 1 153.0699 -0.31
154.0777 C12H10+ 1 154.0777 -0.27
155.0604 C10H7N2+ 1 155.0604 0.29
155.0855 C12H11+ 1 155.0855 -0.37
156.0933 C12H12+ 1 156.0934 -0.01
157.0648 C11H9O+ 1 157.0648 0.25
157.1012 C12H13+ 1 157.1012 0.08
158.0726 C11H10O+ 1 158.0726 -0.23
158.1091 C12H14+ 1 158.109 0.81
159.0804 C11H11O+ 1 159.0804 -0.07
159.1167 C12H15+ 1 159.1168 -0.61
160.0881 C11H12O+ 1 160.0883 -0.91
161.0959 C11H13O+ 1 161.0961 -1.37
162.1042 C11H14O+ 1 162.1039 1.87
163.1116 C11H15O+ 1 163.1117 -0.56
165.0699 C13H9+ 1 165.0699 -0.16
166.0778 C13H10+ 1 166.0777 0.59
167.0855 C13H11+ 1 167.0855 -0.1
168.0933 C13H12+ 1 168.0934 -0.25
169.1011 C13H13+ 1 169.1012 -0.4
170.0725 C12H10O+ 1 170.0726 -0.98
170.1088 C13H14+ 1 170.109 -1.19
171.0805 C12H11O+ 1 171.0804 0.58
171.1168 C13H15+ 1 171.1168 -0.33
172.0883 C12H12O+ 1 172.0883 0.25
173.096 C12H13O+ 1 173.0961 -0.3
173.1326 C13H17+ 1 173.1325 0.94
174.104 C12H14O+ 1 174.1039 0.31
175.1113 C12H15O+ 1 175.1117 -2.52
176.12 C12H16O+ 1 176.1196 2.46
178.0776 C14H10+ 1 178.0777 -0.74
179.0854 C14H11+ 1 179.0855 -0.54
180.0932 C14H12+ 1 180.0934 -0.84
181.0646 C13H9O+ 1 181.0648 -1.28
181.1011 C14H13+ 1 181.1012 -0.42
182.0728 C13H10O+ 1 182.0726 0.73
182.1089 C14H14+ 1 182.109 -0.39
183.0802 C13H11O+ 1 183.0804 -1.15
183.1168 C14H15+ 1 183.1168 0.13
185.0958 C13H13O+ 1 185.0961 -1.41
185.1322 C14H17+ 1 185.1325 -1.23
186.1038 C13H14O+ 1 186.1039 -0.73
187.1115 C13H15O+ 1 187.1117 -1.13
188.1199 C13H16O+ 1 188.1196 1.56
189.0699 C15H9+ 1 189.0699 0.18
190.0774 C15H10+ 1 190.0777 -1.64
191.0854 C15H11+ 1 191.0855 -0.51
192.0932 C15H12+ 1 192.0934 -1.05
193.1011 C15H13+ 1 193.1012 -0.24
194.1089 C15H14+ 1 194.109 -0.52
195.0806 C14H11O+ 1 195.0804 0.66
195.1167 C15H15+ 1 195.1168 -0.65
196.1247 C15H16+ 1 196.1247 0.14
197.0956 C14H13O+ 1 197.0961 -2.39
197.1324 C15H17+ 1 197.1325 -0.59
198.1039 C14H14O+ 1 198.1039 -0.13
199.1115 C14H15O+ 1 199.1117 -1.36
199.1479 C15H19+ 1 199.1481 -0.99
200.1198 C14H16O+ 1 200.1196 0.97
202.0774 C16H10+ 1 202.0777 -1.49
202.1349 C14H18O+ 1 202.1352 -1.67
203.0856 C16H11+ 1 203.0855 0.11
204.0934 C16H12+ 1 204.0934 0.14
205.1014 C16H13+ 1 205.1012 1.28
206.1089 C16H14+ 1 206.109 -0.35
207.117 C16H15+ 1 207.1168 0.59
208.0883 C15H12O+ 1 208.0883 0.21
208.1249 C16H16+ 1 208.1247 1.19
209.1324 C16H17+ 1 209.1325 -0.27
210.1401 C16H18+ 1 210.1403 -0.82
211.1113 C15H15O+ 1 211.1117 -2
211.1484 C16H19+ 1 211.1481 1.29
212.1194 C15H16O+ 1 212.1196 -0.74
213.1271 C15H17O+ 1 213.1274 -1.51
214.1348 C15H18O+ 1 214.1352 -1.76
215.0852 C17H11+ 1 215.0855 -1.33
217.101 C17H13+ 1 217.1012 -0.58
218.1088 C17H14+ 1 218.109 -0.83
219.1169 C17H15+ 1 219.1168 0.29
220.1243 C17H16+ 1 220.1247 -1.55
221.0955 C16H13O+ 1 221.0961 -2.68
221.1322 C17H17+ 1 221.1325 -1.34
223.1122 C16H15O+ 1 223.1117 1.97
225.1273 C16H17O+ 1 225.1274 -0.58
227.1427 C16H19O+ 1 227.143 -1.42
232.1244 C18H16+ 1 232.1247 -0.91
235.1114 C17H15O+ 1 235.1117 -1.28
239.1432 C17H19O+ 1 239.143 0.66
268.1452 C18H20O2+ 1 268.1458 -2.06
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
50.0151 366148.8 9
51.0228 367913 9
53.0022 610263.8 15
53.0386 3612555.2 90
53.9974 50702.7 1
55.0178 3741389.8 93
55.0542 7293149.5 182
57.0335 600406.4 15
57.0699 186612.2 4
59.0491 47611.8 1
61.0283 375532.6 9
63.0227 73001.2 1
65.0385 3239490.2 81
66.0464 210549.1 5
67.0542 13989201 351
67.9892 99263.6 2
69.0335 2216801.8 55
69.0698 1988790.9 49
71.0491 447123.7 11
77.0385 3708873.5 93
78.0464 416973 10
79.0542 23738838 595
80.062 273347.8 6
81.0335 1151514.2 28
81.0699 11373706 285
82.0413 90079.1 2
83.0491 5831625.5 146
87.0441 261167.7 6
91.0542 39813564 999
92.062 354231 8
93.0699 13086456 328
94.0413 529081.7 13
95.0491 9964282 250
95.0855 7779588 195
97.0648 13653209 342
99.0439 515318.9 12
101.0598 43584.5 1
103.0542 4476471 112
104.062 729294.4 18
105.0447 4403699.5 110
105.0699 28177796 707
106.0413 61650.1 1
106.0776 215974.6 5
107.0491 3369930.5 84
107.0855 4646360.5 116
108.057 596442.4 14
109.0648 7587131 190
111.0441 414256.1 10
111.0805 98104.3 2
115.0542 6701001.5 168
116.062 2338196.8 58
117.0698 9085919 227
118.0777 473822.1 11
119.0604 861654.1 21
119.0855 10299864 258
120.057 97072.1 2
121.0648 17970304 450
123.0804 5916739 148
127.0542 369839.2 9
128.062 9061502 227
129.0698 9012014 226
130.0777 3741565 93
131.049 492800.9 12
131.0855 7225335.5 181
132.0569 675142.1 16
132.0933 251380.5 6
133.0647 1543384.2 38
133.1011 2338090 58
134.0726 271847.8 6
135.0803 943977.6 23
135.1167 224443.8 5
137.096 90555.9 2
140.0625 45288.3 1
141.0698 8052536.5 202
142.0777 6283867 157
143.0855 4876063 122
144.057 383525.7 9
144.0933 1311299.4 32
145.0647 1745853.8 43
145.1011 3907631.5 98
146.0725 863879.2 21
146.1087 156402.6 3
147.0804 1728027.6 43
147.1169 554875.2 13
148.0882 2138435.2 53
149.096 335122.2 8
152.0621 734446.4 18
153.0698 2893908.8 72
154.0777 2019138.2 50
155.0604 1278436.6 32
155.0855 4067684.5 102
156.0933 3154983.8 79
157.0648 438021.6 10
157.1012 2213871.5 55
158.0726 736412.5 18
158.1091 205537.3 5
159.0804 1062720 26
159.1167 1006872.1 25
160.0881 224032.1 5
161.0959 866204 21
162.1042 54337.9 1
163.1116 1192264.6 29
165.0699 2954654.2 74
166.0778 1140560.2 28
167.0855 2828819.8 70
168.0933 1258548.1 31
169.1011 1940574.8 48
170.0725 78334.8 1
170.1088 302602.1 7
171.0805 356840.2 8
171.1168 874942.6 21
172.0883 113990.2 2
173.096 400229 10
173.1326 185663.6 4
174.104 685827.4 17
175.1113 153610.7 3
176.12 70743.2 1
178.0776 972161.2 24
179.0854 2150285.8 53
180.0932 711253.8 17
181.0646 205530.1 5
181.1011 1695453.9 42
182.0728 69697.7 1
182.1089 600302.9 15
183.0802 110301.2 2
183.1168 598706.5 15
185.0958 335434.8 8
185.1322 263969.9 6
186.1038 62282.5 1
187.1115 225052.5 5
188.1199 60259.6 1
189.0699 185259.6 4
190.0774 210450.1 5
191.0854 719284.9 18
192.0932 548454.6 13
193.1011 1129407.5 28
194.1089 469953.2 11
195.0806 98401.9 2
195.1167 763411.6 19
196.1247 167695.3 4
197.0956 175097.9 4
197.1324 240390.9 6
198.1039 83481.4 2
199.1115 221438.3 5
199.1479 93624.7 2
200.1198 110024.2 2
202.0774 184894.5 4
202.1349 52357.5 1
203.0856 401206.6 10
204.0934 96431.5 2
205.1014 650035.9 16
206.1089 310662 7
207.117 383942.7 9
208.0883 86311.1 2
208.1249 78129.7 1
209.1324 307190.8 7
210.1401 68216.4 1
211.1113 102015.4 2
211.1484 178990.5 4
212.1194 89436.2 2
213.1271 373879.4 9
214.1348 76223.9 1
215.0852 57533.7 1
217.101 273817.1 6
218.1088 51234.5 1
219.1169 287363.3 7
220.1243 70519.2 1
221.0955 82447.5 2
221.1322 99665.8 2
223.1122 65932 1
225.1273 111160.9 2
227.1427 197546 4
232.1244 50708.5 1
235.1114 78702.8 1
239.1432 191815.2 4
268.1452 181339.8 4
//
