ACCESSION: MSBNK-Eawag-EQ319807
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00mo-9800000000-fcf363e8a5a69914ad88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.13
52.0307 C4H4+ 1 52.0308 -1.76
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 -0.74
55.0179 C3H3O+ 1 55.0178 0.16
55.0543 C4H7+ 1 55.0542 0.42
57.0335 C3H5O+ 1 57.0335 0.15
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.63
67.0542 C5H7+ 1 67.0542 0.05
67.9893 C3O2+ 1 67.9893 -0.3
69.0335 C4H5O+ 1 69.0335 -0.31
69.0699 C5H9+ 1 69.0699 -0.39
71.0492 C4H7O+ 1 71.0491 0.26
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.21
80.062 C6H8+ 1 80.0621 -0.15
81.0335 C5H5O+ 1 81.0335 -0.14
81.0699 C6H9+ 1 81.0699 0.04
82.0413 C5H6O+ 1 82.0413 0.17
83.0491 C5H7O+ 1 83.0491 -0.14
89.0386 C7H5+ 1 89.0386 -0.07
91.0542 C7H7+ 1 91.0542 0.26
92.062 C7H8+ 1 92.0621 -0.34
93.0699 C7H9+ 1 93.0699 0.57
94.0413 C6H6O+ 1 94.0413 0.25
95.0492 C6H7O+ 1 95.0491 0.2
95.0855 C7H11+ 1 95.0855 0.24
97.0648 C6H9O+ 1 97.0648 0.5
99.044 C5H7O2+ 1 99.0441 -0.06
102.0464 C8H6+ 1 102.0464 -0.41
103.0542 C8H7+ 1 103.0542 0.03
104.0621 C8H8+ 1 104.0621 0.18
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 0.22
106.0418 C7H6O+ 1 106.0413 4.37
106.0776 C8H10+ 1 106.0777 -1.05
107.0491 C7H7O+ 1 107.0491 -0.2
107.0855 C8H11+ 1 107.0855 -0.06
108.057 C7H8O+ 1 108.057 0.13
109.0648 C7H9O+ 1 109.0648 0.26
111.0444 C6H7O2+ 1 111.0441 2.92
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.16
117.0699 C9H9+ 1 117.0699 0.11
118.0777 C9H10+ 1 118.0777 0.07
119.0492 C8H7O+ 1 119.0491 0.33
119.0603 C7H7N2+ 1 119.0604 -0.79
119.0856 C9H11+ 1 119.0855 0.36
120.057 C8H8O+ 1 120.057 0.61
121.0648 C8H9O+ 1 121.0648 0.15
122.0722 C8H10O+ 1 122.0726 -3.49
123.0804 C8H11O+ 1 123.0804 -0.34
126.0463 C10H6+ 1 126.0464 -1.2
127.0543 C10H7+ 1 127.0542 0.66
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 -0.05
130.0778 C10H10+ 1 130.0777 0.45
131.0492 C9H7O+ 1 131.0491 0.45
131.0856 C10H11+ 1 131.0855 0.33
132.0569 C9H8O+ 1 132.057 -0.5
133.0648 C9H9O+ 1 133.0648 0.14
133.1012 C10H13+ 1 133.1012 -0.05
135.0802 C9H11O+ 1 135.0804 -1.49
139.0543 C11H7+ 1 139.0542 0.74
140.062 C11H8+ 1 140.0621 -0.01
141.0699 C11H9+ 1 141.0699 0.02
142.0778 C11H10+ 1 142.0777 0.48
143.0855 C11H11+ 1 143.0855 -0.19
144.0571 C10H8O+ 1 144.057 0.58
144.0932 C11H12+ 1 144.0934 -0.98
145.0649 C10H9O+ 1 145.0648 0.4
145.1013 C11H13+ 1 145.1012 0.92
146.0726 C10H10O+ 1 146.0726 -0.11
147.0804 C10H11O+ 1 147.0804 -0.21
148.0883 C10H12O+ 1 148.0883 0.23
152.0621 C12H8+ 1 152.0621 0.25
153.0699 C12H9+ 1 153.0699 0.09
154.0777 C12H10+ 1 154.0777 -0.21
155.0604 C10H7N2+ 1 155.0604 -0.09
155.0855 C12H11+ 1 155.0855 -0.04
156.0932 C12H12+ 1 156.0934 -0.91
157.0648 C11H9O+ 1 157.0648 0.25
157.1013 C12H13+ 1 157.1012 0.66
158.0727 C11H10O+ 1 158.0726 0.34
159.0804 C11H11O+ 1 159.0804 -0.39
160.0883 C11H12O+ 1 160.0883 0.33
161.0963 C11H13O+ 1 161.0961 1.48
165.0699 C13H9+ 1 165.0699 0.38
166.0777 C13H10+ 1 166.0777 0.05
167.0856 C13H11+ 1 167.0855 0.26
168.0936 C13H12+ 1 168.0934 1.71
169.065 C12H9O+ 1 169.0648 1
169.1012 C13H13+ 1 169.1012 -0.04
171.0804 C12H11O+ 1 171.0804 -0.53
171.1168 C13H15+ 1 171.1168 -0.27
172.0881 C12H12O+ 1 172.0883 -1.14
173.096 C12H13O+ 1 173.0961 -0.76
174.1038 C12H14O+ 1 174.1039 -0.44
176.0619 C14H8+ 1 176.0621 -0.58
177.0704 C14H9+ 1 177.0699 2.9
178.0777 C14H10+ 1 178.0777 -0.01
179.0856 C14H11+ 1 179.0855 0.3
180.0933 C14H12+ 1 180.0934 -0.29
181.101 C14H13+ 1 181.1012 -0.76
183.0804 C13H11O+ 1 183.0804 -0.23
183.1172 C14H15+ 1 183.1168 2.2
185.0959 C13H13O+ 1 185.0961 -1.2
189.0695 C15H9+ 1 189.0699 -2.15
190.0778 C15H10+ 1 190.0777 0.67
191.0855 C15H11+ 1 191.0855 -0.09
192.0935 C15H12+ 1 192.0934 0.88
193.1013 C15H13+ 1 193.1012 0.59
194.1085 C15H14+ 1 194.109 -2.64
195.08 C14H11O+ 1 195.0804 -2.42
195.1168 C15H15+ 1 195.1168 -0.34
202.0779 C16H10+ 1 202.0777 1.23
203.0854 C16H11+ 1 203.0855 -0.48
205.101 C16H13+ 1 205.1012 -0.96
215.0857 C17H11+ 1 215.0855 0.71
216.0928 C17H12+ 1 216.0934 -2.74
217.1009 C17H13+ 1 217.1012 -1.14
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
50.0151 920956.2 21
51.0229 903752 21
52.0307 58116 1
53.0022 1035059.9 24
53.0386 6779720 160
53.9974 205219.4 4
55.0179 3609723.5 85
55.0543 7816432.5 185
57.0335 493920.3 11
63.0229 348789.9 8
65.0386 9313217 220
66.0464 462426.8 10
67.0542 11208397 265
67.9893 201376.8 4
69.0335 1182930.5 28
69.0699 833844.8 19
71.0492 60961.1 1
77.0385 6497453 153
78.0464 1535162.8 36
79.0542 21404126 507
80.062 369172 8
81.0335 1249824.5 29
81.0699 4952269 117
82.0413 232271.8 5
83.0491 2478783.2 58
89.0386 188583 4
91.0542 42174308 999
92.062 405538.8 9
93.0699 3923993.5 92
94.0413 915631.3 21
95.0492 17148576 406
95.0855 1739806.6 41
97.0648 3869808.8 91
99.044 110049.3 2
102.0464 492765.7 11
103.0542 5937198.5 140
104.0621 1504152.6 35
105.0448 9562251 226
105.0699 13754163 325
106.0418 67000.1 1
106.0776 88759.4 2
107.0491 2488372.8 58
107.0855 632020.1 14
108.057 343131.6 8
109.0648 1774612.2 42
111.0444 51943.7 1
115.0543 13051096 309
116.0621 3163552.5 74
117.0699 5372491.5 127
118.0777 340655.9 8
119.0492 325342.2 7
119.0603 282172.7 6
119.0856 2774722 65
120.057 175464.8 4
121.0648 3603820 85
122.0722 51684.6 1
123.0804 704612.2 16
126.0463 219066.6 5
127.0543 691916.6 16
128.0621 13492688 319
129.0699 7496522.5 177
130.0778 1785440.5 42
131.0492 1052443 24
131.0856 1774916.2 42
132.0569 541588.8 12
133.0648 1164628.8 27
133.1012 253363.7 6
135.0802 81424.8 1
139.0543 88559.8 2
140.062 70260.5 1
141.0699 9205716 218
142.0778 2465849 58
143.0855 1346050 31
144.0571 346896.1 8
144.0932 208115.3 4
145.0649 1549981 36
145.1013 295349 6
146.0726 255988.2 6
147.0804 1290757.9 30
148.0883 842291.8 19
152.0621 2181636.2 51
153.0699 3991674 94
154.0777 1217035.5 28
155.0604 1926811 45
155.0855 2082733 49
156.0932 386336 9
157.0648 467835.5 11
157.1013 215171.1 5
158.0727 77387.6 1
159.0804 334396.4 7
160.0883 74484.3 1
161.0963 80031.5 1
165.0699 3840549 90
166.0777 847522.7 20
167.0856 1519355 35
168.0936 373645.7 8
169.065 433145.2 10
169.1012 294708.2 6
171.0804 78499.6 1
171.1168 46004.6 1
172.0881 53588.3 1
173.096 78293.9 1
174.1038 94533.9 2
176.0619 50003.9 1
177.0704 55229.7 1
178.0777 1984395.8 47
179.0856 1360844.4 32
180.0933 279313.9 6
181.101 430915.8 10
183.0804 87946.8 2
183.1172 61419.8 1
185.0959 49958.8 1
189.0695 376365.8 8
190.0778 323469.3 7
191.0855 751588.5 17
192.0935 336648.6 7
193.1013 269426.3 6
194.1085 45143.4 1
195.08 56151.7 1
195.1168 83170.5 1
202.0779 413791.4 9
203.0854 351406.1 8
205.101 198730.8 4
215.0857 98495.2 2
216.0928 54736.7 1
217.1009 74950 1
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