ACCESSION: MSBNK-Eawag-EQ320104
RECORD_TITLE: Hydrocortisone; LC-ESI-QFT; MS2; CE: 60; 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 3201
CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O5
CH$EXACT_MASS: 362.20932
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
50-23-7 80562-38-5
CH$LINK: CHEBI
17650
CH$LINK: CHEMSPIDER
5551
CH$LINK: COMPTOX
DTXSID7020714
CH$LINK: HMDB
HMDB00063
CH$LINK: INCHIKEY
JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: KEGG
C00735
CH$LINK: LIPIDMAPS
LMST02030001
CH$LINK: NIKKAJI
J1.908I
CH$LINK: PUBCHEM
CID:5754
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 363.2164
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
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$SPLASH: splash10-00dm-2910000000-d1f01e1bce5fe0108f40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.48
53.0021 C3HO+ 1 53.0022 -1.34
53.0386 C4H5+ 1 53.0386 -0.5
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 0.06
57.0335 C3H5O+ 1 57.0335 -0.02
57.0699 C4H9+ 1 57.0699 1.28
61.0284 C2H5O2+ 1 61.0284 -0.1
65.0385 C5H5+ 1 65.0386 -1.18
67.0542 C5H7+ 1 67.0542 -0.1
69.0335 C4H5O+ 1 69.0335 -0.02
69.0699 C5H9+ 1 69.0699 -0.24
71.0491 C4H7O+ 1 71.0491 -0.02
75.0441 C3H7O2+ 1 75.0441 0.19
77.0384 C6H5+ 1 77.0386 -2.03
79.0542 C6H7+ 1 79.0542 -0.21
81.0335 C5H5O+ 1 81.0335 0.11
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.5
83.0855 C6H11+ 1 83.0855 0.04
85.0284 C4H5O2+ 1 85.0284 -0.19
85.0648 C5H9O+ 1 85.0648 0.1
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.47
94.0411 C6H6O+ 1 94.0413 -1.87
95.0492 C6H7O+ 1 95.0491 0.2
95.0855 C7H11+ 1 95.0855 0.14
97.0648 C6H9O+ 1 97.0648 0.4
99.0441 C5H7O2+ 1 99.0441 0.04
101.0596 C5H9O2+ 1 101.0597 -0.75
103.0388 C4H7O3+ 1 103.039 -1.17
103.0543 C8H7+ 1 103.0542 0.42
104.0621 C8H8+ 1 104.0621 0.46
105.0699 C8H9+ 1 105.0699 0.32
107.0491 C7H7O+ 1 107.0491 0.08
107.0855 C8H11+ 1 107.0855 0.12
108.0571 C7H8O+ 1 108.057 0.96
109.0648 C7H9O+ 1 109.0648 0.35
109.1012 C8H13+ 1 109.1012 0.21
111.0441 C6H7O2+ 1 111.0441 0.4
111.0805 C7H11O+ 1 111.0804 0.17
113.0597 C6H9O2+ 1 113.0597 0.04
115.0543 C9H7+ 1 115.0542 0.46
116.062 C9H8+ 1 116.0621 -0.36
117.0699 C9H9+ 1 117.0699 0.11
118.0779 C9H10+ 1 118.0777 1.76
119.0856 C9H11+ 1 119.0855 0.53
121.0648 C8H9O+ 1 121.0648 0.15
123.0804 C8H11O+ 1 123.0804 -0.01
125.0598 C7H9O2+ 1 125.0597 0.91
127.0753 C7H11O2+ 1 127.0754 -0.36
128.062 C10H8+ 1 128.0621 -0.33
129.0699 C10H9+ 1 129.0699 -0.05
130.0778 C10H10+ 1 130.0777 0.45
131.0856 C10H11+ 1 131.0855 0.33
132.0569 C9H8O+ 1 132.057 -0.5
132.0934 C10H12+ 1 132.0934 0.29
133.0648 C9H9O+ 1 133.0648 0.14
133.1012 C10H13+ 1 133.1012 0.17
134.0726 C9H10O+ 1 134.0726 0.03
135.0804 C9H11O+ 1 135.0804 -0.16
135.1168 C10H15+ 1 135.1168 -0.13
137.0596 C8H9O2+ 1 137.0597 -0.48
137.0961 C9H13O+ 1 137.0961 -0.01
139.0754 C8H11O2+ 1 139.0754 0.32
141.0699 C11H9+ 1 141.0699 0.02
142.0778 C11H10+ 1 142.0777 0.34
143.0856 C11H11+ 1 143.0855 0.51
144.057 C10H8O+ 1 144.057 0.44
144.0934 C11H12+ 1 144.0934 0.2
145.0648 C10H9O+ 1 145.0648 0.13
145.1012 C11H13+ 1 145.1012 0.23
146.0728 C10H10O+ 1 146.0726 1.33
146.109 C11H14+ 1 146.109 0.26
147.0804 C10H11O+ 1 147.0804 -0.01
147.1168 C11H15+ 1 147.1168 0.02
148.0883 C10H12O+ 1 148.0883 0.02
149.0961 C10H13O+ 1 149.0961 0.26
149.1324 C11H17+ 1 149.1325 -0.72
151.0753 C9H11O2+ 1 151.0754 -0.04
151.1117 C10H15O+ 1 151.1117 -0.27
152.0619 C12H8+ 1 152.0621 -0.87
153.0697 C12H9+ 1 153.0699 -0.89
153.0911 C9H13O2+ 1 153.091 0.68
154.0777 C12H10+ 1 154.0777 0.18
155.0605 C10H7N2+ 1 155.0604 0.74
155.0855 C12H11+ 1 155.0855 0.02
156.0934 C12H12+ 1 156.0934 0.57
157.0648 C11H9O+ 1 157.0648 -0.26
157.1012 C12H13+ 1 157.1012 0.4
158.0727 C11H10O+ 1 158.0726 0.28
158.109 C12H14+ 1 158.109 0.24
159.0805 C11H11O+ 1 159.0804 0.18
159.1168 C12H15+ 1 159.1168 0.15
160.0884 C11H12O+ 1 160.0883 0.77
160.1247 C12H16+ 1 160.1247 0.3
161.0961 C11H13O+ 1 161.0961 0.05
161.1325 C12H17+ 1 161.1325 -0.17
162.104 C11H14O+ 1 162.1039 0.27
163.1117 C11H15O+ 1 163.1117 -0.07
165.0698 C13H9+ 1 165.0699 -0.53
165.091 C10H13O2+ 1 165.091 -0.04
165.1273 C11H17O+ 1 165.1274 -0.49
166.0777 C13H10+ 1 166.0777 0.23
167.0856 C13H11+ 1 167.0855 0.38
168.0933 C13H12+ 1 168.0934 -0.07
169.1012 C13H13+ 1 169.1012 0.26
170.0726 C12H10O+ 1 170.0726 -0.21
170.109 C13H14+ 1 170.109 -0.13
171.0804 C12H11O+ 1 171.0804 -0.01
171.1168 C13H15+ 1 171.1168 -0.1
172.0882 C12H12O+ 1 172.0883 -0.27
172.1247 C13H16+ 1 172.1247 0.4
173.0961 C12H13O+ 1 173.0961 0.22
173.1326 C13H17+ 1 173.1325 0.6
174.1039 C12H14O+ 1 174.1039 -0.09
175.1118 C12H15O+ 1 175.1117 0.33
176.1194 C12H16O+ 1 176.1196 -0.78
177.0908 C11H13O2+ 1 177.091 -0.94
177.1272 C12H17O+ 1 177.1274 -1.14
178.0772 C14H10+ 1 178.0777 -2.65
179.0856 C14H11+ 1 179.0855 0.3
180.0933 C14H12+ 1 180.0934 -0.12
181.1012 C14H13+ 1 181.1012 -0.09
182.0726 C13H10O+ 1 182.0726 -0.03
182.1091 C14H14+ 1 182.109 0.37
183.0805 C13H11O+ 1 183.0804 0.27
183.1169 C14H15+ 1 183.1168 0.29
184.0884 C13H12O+ 1 184.0883 0.78
184.1248 C14H16+ 1 184.1247 0.64
185.0961 C13H13O+ 1 185.0961 0.32
185.1325 C14H17+ 1 185.1325 -0.15
186.104 C13H14O+ 1 186.1039 0.34
186.1404 C14H18+ 1 186.1403 0.47
187.1118 C13H15O+ 1 187.1117 0.37
187.148 C14H19+ 1 187.1481 -0.68
188.1193 C13H16O+ 1 188.1196 -1.42
189.0911 C12H13O2+ 1 189.091 0.5
189.1274 C13H17O+ 1 189.1274 -0.11
190.0777 C15H10+ 1 190.0777 -0.11
191.0851 C15H11+ 1 191.0855 -2.44
191.1066 C12H15O2+ 1 191.1067 -0.19
192.0933 C15H12+ 1 192.0934 -0.06
193.1012 C15H13+ 1 193.1012 0.12
194.109 C15H14+ 1 194.109 0.04
195.0804 C14H11O+ 1 195.0804 -0.06
195.1169 C15H15+ 1 195.1168 0.43
196.0882 C14H12O+ 1 196.0883 -0.29
196.1245 C15H16+ 1 196.1247 -0.72
197.0961 C14H13O+ 1 197.0961 -0.01
197.1325 C15H17+ 1 197.1325 0.02
198.1041 C14H14O+ 1 198.1039 0.88
198.1403 C15H18+ 1 198.1403 0.04
199.1118 C14H15O+ 1 199.1117 0.39
199.1481 C15H19+ 1 199.1481 -0.19
200.1194 C14H16O+ 1 200.1196 -0.93
201.1275 C14H17O+ 1 201.1274 0.54
203.0856 C16H11+ 1 203.0855 0.21
203.1067 C13H15O2+ 1 203.1067 0.02
203.1427 C14H19O+ 1 203.143 -1.63
204.0938 C16H12+ 1 204.0934 1.95
205.1014 C16H13+ 1 205.1012 1.23
206.1089 C16H14+ 1 206.109 -0.64
207.1169 C16H15+ 1 207.1168 0.45
208.0885 C15H12O+ 1 208.0883 1.07
208.1245 C16H16+ 1 208.1247 -0.73
209.0964 C15H13O+ 1 209.0961 1.38
209.1325 C16H17+ 1 209.1325 0.16
210.1038 C15H14O+ 1 210.1039 -0.55
210.1404 C16H18+ 1 210.1403 0.66
211.1118 C15H15O+ 1 211.1117 0.13
211.1482 C16H19+ 1 211.1481 0.2
212.1197 C15H16O+ 1 212.1196 0.72
212.1558 C16H20+ 1 212.156 -0.76
213.1275 C15H17O+ 1 213.1274 0.37
213.1639 C16H21+ 1 213.1638 0.81
214.1352 C15H18O+ 1 214.1352 0.02
215.0858 C17H11+ 1 215.0855 1.41
215.1432 C15H19O+ 1 215.143 0.97
216.0934 C17H12+ 1 216.0934 0.36
217.1012 C17H13+ 1 217.1012 0.11
217.1219 C14H17O2+ 1 217.1223 -1.64
218.1094 C17H14+ 1 218.109 1.83
219.117 C17H15+ 1 219.1168 0.7
220.1248 C17H16+ 1 220.1247 0.81
221.0964 C16H13O+ 1 221.0961 1.35
221.1326 C17H17+ 1 221.1325 0.42
222.1403 C17H18+ 1 222.1403 -0.05
223.1117 C16H15O+ 1 223.1117 -0.37
223.1481 C17H19+ 1 223.1481 -0.12
224.1197 C16H16O+ 1 224.1196 0.42
224.1557 C17H20+ 1 224.156 -1.04
225.1274 C16H17O+ 1 225.1274 0.13
225.1639 C17H21+ 1 225.1638 0.59
226.1351 C16H18O+ 1 226.1352 -0.34
226.1714 C17H22+ 1 226.1716 -0.81
227.1431 C16H19O+ 1 227.143 0.43
227.1793 C17H23+ 1 227.1794 -0.52
228.1509 C16H20O+ 1 228.1509 -0.03
229.101 C18H13+ 1 229.1012 -0.86
229.1589 C16H21O+ 1 229.1587 0.91
230.1082 C18H14+ 1 230.109 -3.57
231.117 C18H15+ 1 231.1168 0.71
231.1384 C15H19O2+ 1 231.138 1.79
232.1248 C18H16+ 1 232.1247 0.47
233.0962 C17H13O+ 1 233.0961 0.59
233.1326 C18H17+ 1 233.1325 0.66
234.1042 C17H14O+ 1 234.1039 1.38
234.1401 C18H18+ 1 234.1403 -0.69
235.1118 C17H15O+ 1 235.1117 0.08
235.1481 C18H19+ 1 235.1481 0.01
236.1196 C17H16O+ 1 236.1196 0.23
236.1556 C18H20+ 1 236.156 -1.41
237.1276 C17H17O+ 1 237.1274 0.92
237.1634 C18H21+ 1 237.1638 -1.46
238.1352 C17H18O+ 1 238.1352 -0.24
238.1713 C18H22+ 1 238.1716 -1.31
239.143 C17H19O+ 1 239.143 -0.26
239.1794 C18H23+ 1 239.1794 0.05
240.1509 C17H20O+ 1 240.1509 0.01
241.1586 C17H21O+ 1 241.1587 -0.5
242.1668 C17H22O+ 1 242.1665 1.17
243.1171 C19H15+ 1 243.1168 1.12
243.1381 C16H19O2+ 1 243.138 0.59
243.1748 C17H23O+ 1 243.1743 1.8
245.1326 C19H17+ 1 245.1325 0.42
247.1481 C19H19+ 1 247.1481 0.01
248.1199 C18H16O+ 1 248.1196 1.3
248.1562 C19H20+ 1 248.156 1.16
249.1269 C18H17O+ 1 249.1274 -1.93
249.1636 C19H21+ 1 249.1638 -0.63
250.135 C18H18O+ 1 250.1352 -0.75
250.1714 C19H22+ 1 250.1716 -0.97
251.1431 C18H19O+ 1 251.143 0.27
251.1789 C19H23+ 1 251.1794 -2.22
252.151 C18H20O+ 1 252.1509 0.69
253.1587 C18H21O+ 1 253.1587 0.23
254.1669 C18H22O+ 1 254.1665 1.63
255.1742 C18H23O+ 1 255.1743 -0.56
258.1398 C20H18+ 1 258.1403 -1.79
263.1432 C19H19O+ 1 263.143 0.49
263.1794 C20H23+ 1 263.1794 0.01
264.1521 C19H20O+ 1 264.1509 4.74
265.1584 C19H21O+ 1 265.1587 -1.06
266.1667 C19H22O+ 1 266.1665 0.84
267.1377 C18H19O2+ 1 267.138 -0.77
267.1746 C19H23O+ 1 267.1743 1.15
268.1823 C19H24O+ 1 268.1822 0.42
269.1536 C18H21O2+ 1 269.1536 -0.06
269.1898 C19H25O+ 1 269.19 -0.86
271.1692 C18H23O2+ 1 271.1693 -0.36
276.1507 C20H20O+ 1 276.1509 -0.68
281.1535 C19H21O2+ 1 281.1536 -0.31
281.1894 C20H25O+ 1 281.19 -2.18
285.1843 C19H25O2+ 1 285.1849 -2.27
286.1928 C19H26O2+ 1 286.1927 0.17
291.1737 C21H23O+ 1 291.1743 -2.17
294.1604 C20H22O2+ 1 294.1614 -3.47
297.1851 C20H25O2+ 1 297.1849 0.68
309.1852 C21H25O2+ 1 309.1849 1.11
312.1721 C20H24O3+ 1 312.172 0.24
PK$NUM_PEAK: 261
PK$PEAK: m/z int. rel.int.
51.0228 78398.9 1
53.0021 95683.8 1
53.0386 595905.7 11
55.0178 1629629.4 32
55.0542 2214943.2 43
57.0335 554629 10
57.0699 176162.7 3
61.0284 198228.9 3
65.0385 402646.3 7
67.0542 4326969 85
69.0335 1340859.4 26
69.0699 2127732 42
71.0491 1055233.5 20
75.0441 234416.2 4
77.0384 761099.1 15
79.0542 7279017 144
81.0335 550441.3 10
81.0699 7555269.5 149
83.0491 5229551.5 103
83.0855 300997.7 5
85.0284 226896.5 4
85.0648 241768.4 4
91.0542 11617998 229
93.0699 11473976 227
94.0411 56107.2 1
95.0492 2400193.8 47
95.0855 5474175 108
97.0648 19719828 390
99.0441 1581565 31
101.0596 51520.5 1
103.0388 56271.2 1
103.0543 782047.5 15
104.0621 70219.9 1
105.0699 18450374 365
107.0491 2237869.5 44
107.0855 6924621 137
108.0571 101501.4 2
109.0648 12515942 247
109.1012 1183603.2 23
111.0441 459816.2 9
111.0805 1005860.5 19
113.0597 235963.5 4
115.0543 1541202.5 30
116.062 375553.5 7
117.0699 6962434.5 137
118.0779 59443.5 1
119.0856 13000982 257
121.0648 50474676 999
123.0804 12280720 243
125.0598 513351.9 10
127.0753 101183.8 2
128.062 2974766.5 58
129.0699 6462593.5 127
130.0778 1500327.6 29
131.0856 10830643 214
132.0569 99996.1 1
132.0934 238779 4
133.0648 2114720.2 41
133.1012 6013081.5 119
134.0726 85806.5 1
135.0804 4854682.5 96
135.1168 1142465.4 22
137.0596 487841.8 9
137.0961 940943.1 18
139.0754 270477.4 5
141.0699 4310108.5 85
142.0778 3308875.2 65
143.0856 11328573 224
144.057 256811.8 5
144.0934 1369121.5 27
145.0648 2260732.8 44
145.1012 13377557 264
146.0728 313053.4 6
146.109 990883.2 19
147.0804 4216180.5 83
147.1168 10521480 208
148.0883 484794.2 9
149.0961 2094510.6 41
149.1324 579030.8 11
151.0753 224064.7 4
151.1117 80271.8 1
152.0619 263730.1 5
153.0697 850927.5 16
153.0911 90824.5 1
154.0777 1722457.5 34
155.0605 315596.5 6
155.0855 6259130.5 123
156.0934 1322099.1 26
157.0648 741453.3 14
157.1012 8482664 167
158.0727 670693.7 13
158.109 313646.8 6
159.0805 3744444.5 74
159.1168 7196277.5 142
160.0884 266506.8 5
160.1247 187169.5 3
161.0961 3489043.5 69
161.1325 1333648.1 26
162.104 237553.9 4
163.1117 6725541.5 133
165.0698 1351582.8 26
165.091 94276.7 1
165.1273 227577.5 4
166.0777 851086.9 16
167.0856 2815039.5 55
168.0933 1673817.2 33
169.1012 7357863.5 145
170.0726 309699.9 6
170.109 820922.5 16
171.0804 2192920.8 43
171.1168 4952368.5 98
172.0882 310158 6
172.1247 945159.2 18
173.0961 3795615.2 75
173.1326 2303642.2 45
174.1039 573771.2 11
175.1118 3003535.2 59
176.1194 190140.9 3
177.0908 105199 2
177.1272 405767.9 8
178.0772 471625.4 9
179.0856 1672827.5 33
180.0933 1237701.5 24
181.1012 3734051.2 73
182.0726 90465.7 1
182.1091 1169542.8 23
183.0805 452915.8 8
183.1169 5436105 107
184.0884 361995.4 7
184.1248 490457.7 9
185.0961 1839293.4 36
185.1325 3494315.8 69
186.104 203434.6 4
186.1404 253647.7 5
187.1118 2138900.2 42
187.148 454444.9 8
188.1193 110356.1 2
189.0911 94831.3 1
189.1274 1405024.8 27
190.0777 58343.8 1
191.0851 459263.3 9
191.1066 182541.8 3
192.0933 1025472.2 20
193.1012 2231894 44
194.109 999996.2 19
195.0804 286010.8 5
195.1169 3369019.8 66
196.0882 312626.7 6
196.1245 677505.4 13
197.0961 1489855.1 29
197.1325 2728801.5 54
198.1041 428668.5 8
198.1403 220850.8 4
199.1118 1404426.2 27
199.1481 1282433.9 25
200.1194 375400.1 7
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//
