ACCESSION: MSBNK-Eawag-EQ319808
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00mp-9600000000-493d479336ae32a15124
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0309 C4H4+ 1 52.0308 2.47
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.18
55.0179 C3H3O+ 1 55.0178 0.34
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 0.68
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 0.05
66.01 C4H2O+ 1 66.01 0.06
66.0464 C5H6+ 1 66.0464 0.13
67.0542 C5H7+ 1 67.0542 -0.1
67.9892 C3O2+ 1 67.9893 -0.6
68.997 C3HO2+ 1 68.9971 -1.1
69.0335 C4H5O+ 1 69.0335 0.13
69.0699 C5H9+ 1 69.0699 -0.1
74.0148 C6H2+ 1 74.0151 -3.4
75.0229 C6H3+ 1 75.0229 -0.35
76.0308 C6H4+ 1 76.0308 0.51
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 -0.21
80.062 C6H8+ 1 80.0621 -1.15
81.0335 C5H5O+ 1 81.0335 0.11
81.0699 C6H9+ 1 81.0699 0.16
82.0413 C5H6O+ 1 82.0413 0.41
83.0491 C5H7O+ 1 83.0491 -0.02
89.0386 C7H5+ 1 89.0386 0.26
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 0.26
92.062 C7H8+ 1 92.0621 -0.24
93.0699 C7H9+ 1 93.0699 0.47
94.0413 C6H6O+ 1 94.0413 0.15
95.0492 C6H7O+ 1 95.0491 0.2
97.0648 C6H9O+ 1 97.0648 0.3
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 0.03
104.062 C8H8+ 1 104.0621 -0.21
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 0.22
106.0416 C7H6O+ 1 106.0413 2.49
107.0491 C7H7O+ 1 107.0491 -0.01
108.057 C7H8O+ 1 108.057 0.31
109.0649 C7H9O+ 1 109.0648 1.27
113.0385 C9H5+ 1 113.0386 -0.85
115.0542 C9H7+ 1 115.0542 0.2
116.0621 C9H8+ 1 116.0621 0.16
117.0699 C9H9+ 1 117.0699 -0.14
119.0491 C8H7O+ 1 119.0491 0.07
119.0609 C7H7N2+ 1 119.0604 4.08
119.0856 C9H11+ 1 119.0855 0.36
120.0572 C8H8O+ 1 120.057 1.7
121.0649 C8H9O+ 1 121.0648 1.06
123.0801 C8H11O+ 1 123.0804 -2.53
126.0464 C10H6+ 1 126.0464 0.3
127.0542 C10H7+ 1 127.0542 -0.05
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 -0.05
130.0778 C10H10+ 1 130.0777 1.06
131.0492 C9H7O+ 1 131.0491 0.75
131.0856 C10H11+ 1 131.0855 0.25
132.0571 C9H8O+ 1 132.057 0.71
133.0648 C9H9O+ 1 133.0648 -0.31
139.0541 C11H7+ 1 139.0542 -0.84
140.0618 C11H8+ 1 140.0621 -2.08
141.0699 C11H9+ 1 141.0699 -0.12
142.0778 C11H10+ 1 142.0777 0.9
143.0856 C11H11+ 1 143.0855 0.79
144.057 C10H8O+ 1 144.057 0.37
145.0648 C10H9O+ 1 145.0648 0.13
147.0805 C10H11O+ 1 147.0804 0.19
148.0883 C10H12O+ 1 148.0883 0.36
150.0463 C12H6+ 1 150.0464 -0.68
151.0544 C12H7+ 1 151.0542 0.95
152.0621 C12H8+ 1 152.0621 0.19
153.0699 C12H9+ 1 153.0699 0.09
154.0775 C12H10+ 1 154.0777 -1.31
155.0604 C10H7N2+ 1 155.0604 0.16
155.0855 C12H11+ 1 155.0855 -0.04
156.0932 C12H12+ 1 156.0934 -0.91
157.0648 C11H9O+ 1 157.0648 0.06
159.0803 C11H11O+ 1 159.0804 -0.83
163.0542 C13H7+ 1 163.0542 -0.35
164.0619 C13H8+ 1 164.0621 -0.86
165.0699 C13H9+ 1 165.0699 0.38
166.0778 C13H10+ 1 166.0777 0.71
167.0856 C13H11+ 1 167.0855 0.26
168.0568 C12H8O+ 1 168.057 -0.75
169.0647 C12H9O+ 1 169.0648 -0.54
176.0621 C14H8+ 1 176.0621 0.16
177.0698 C14H9+ 1 177.0699 -0.38
178.0777 C14H10+ 1 178.0777 -0.07
179.0603 C12H7N2+ 1 179.0604 -0.25
179.0856 C14H11+ 1 179.0855 0.41
181.065 C13H9O+ 1 181.0648 1.32
189.0699 C15H9+ 1 189.0699 0.18
190.0777 C15H10+ 1 190.0777 -0.06
191.0856 C15H11+ 1 191.0855 0.12
192.0932 C15H12+ 1 192.0934 -0.95
202.0776 C16H10+ 1 202.0777 -0.65
203.0856 C16H11+ 1 203.0855 0.51
215.0856 C17H11+ 1 215.0855 0.15
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
50.0151 2591667.2 80
51.023 3358138.2 104
52.0309 38773.4 1
53.0022 1392403.8 43
53.0386 8335265.5 258
53.9975 276152.2 8
55.0179 3249487.2 100
55.0542 5246888.5 162
57.0335 574409.6 17
62.0151 78911 2
63.0229 1110238.8 34
65.0386 16849684 522
66.01 80242.1 2
66.0464 878721.2 27
67.0542 6197650.5 192
67.9892 257414.9 7
68.997 47292.2 1
69.0335 551852.9 17
69.0699 422638.4 13
74.0148 49335.5 1
75.0229 170572.7 5
76.0308 53394.6 1
77.0385 7650990.5 237
78.0464 2931437.8 90
79.0542 13499055 418
80.062 283906.7 8
81.0335 1306761.6 40
81.0699 1699084.6 52
82.0413 344019.2 10
83.0491 1087431.1 33
89.0386 1274838.1 39
90.0464 201212.6 6
91.0542 32201284 999
92.062 247442.9 7
93.0699 930380.7 28
94.0413 1057397 32
95.0492 19988780 620
97.0648 1036653.5 32
102.0464 1290375.4 40
103.0542 5655374 175
104.062 896271.1 27
105.0448 11498275 356
105.0699 4940171.5 153
106.0416 44214.3 1
107.0491 1403304 43
108.057 193049.6 5
109.0649 489640.3 15
113.0385 50423.3 1
115.0542 19846880 615
116.0621 1680416.1 52
117.0699 2745338.5 85
119.0491 232347 7
119.0609 56149.9 1
119.0856 444951.9 13
120.0572 67658.8 2
121.0649 445484.9 13
123.0801 49141.7 1
126.0464 448104.7 13
127.0542 1143984.2 35
128.0621 14309304 443
129.0699 3938445.8 122
130.0778 363340.2 11
131.0492 953920.1 29
131.0856 425439.5 13
132.0571 275821.8 8
133.0648 415502.4 12
139.0541 398960.6 12
140.0618 75781.8 2
141.0699 6256800.5 194
142.0778 581946.6 18
143.0856 295033.9 9
144.057 225766.6 7
145.0648 1263217.6 39
147.0805 785892.5 24
148.0883 183063.9 5
150.0463 61378.7 1
151.0544 79389.1 2
152.0621 4027349 124
153.0699 2925523.8 90
154.0775 352561.2 10
155.0604 2263244.2 70
155.0855 602933.5 18
156.0932 45400.4 1
157.0648 212944.6 6
159.0803 47748.5 1
163.0542 75493.3 2
164.0619 197389.6 6
165.0699 4045401.8 125
166.0778 470712.5 14
167.0856 433873.6 13
168.0568 61437.2 1
169.0647 413367.4 12
176.0621 284890.5 8
177.0698 271892.8 8
178.0777 1762266.5 54
179.0603 95611.7 2
179.0856 307315.9 9
181.065 76031.1 2
189.0699 623730.1 19
190.0777 296581.2 9
191.0856 425802.8 13
192.0932 102258.6 3
202.0776 375873.9 11
203.0856 75418.3 2
215.0856 84183.1 2
//
