ACCESSION: MSBNK-Eawag-EQ320105
RECORD_TITLE: Hydrocortisone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-05tf-3900000000-4ffd79c22013fe5479b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0228 C4H3+ 1 51.0229 -2.09
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.25
55.0179 C3H3O+ 1 55.0178 0.34
55.0543 C4H7+ 1 55.0542 0.42
57.0335 C3H5O+ 1 57.0335 -0.02
57.0698 C4H9+ 1 57.0699 -0.64
59.0492 C3H7O+ 1 59.0491 0.32
61.0285 C2H5O2+ 1 61.0284 1.22
63.0227 C5H3+ 1 63.0229 -3.12
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 -0.02
67.0542 C5H7+ 1 67.0542 0.2
69.0335 C4H5O+ 1 69.0335 -0.31
69.0699 C5H9+ 1 69.0699 -0.24
71.0491 C4H7O+ 1 71.0491 -0.02
75.044 C3H7O2+ 1 75.0441 -0.48
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.08
80.0618 C6H8+ 1 80.0621 -2.89
81.0336 C5H5O+ 1 81.0335 0.97
81.0699 C6H9+ 1 81.0699 0.29
83.0491 C5H7O+ 1 83.0491 -0.14
85.0285 C4H5O2+ 1 85.0284 0.75
85.0648 C5H9O+ 1 85.0648 0.57
91.0543 C7H7+ 1 91.0542 0.48
92.0621 C7H8+ 1 92.0621 0.42
93.0699 C7H9+ 1 93.0699 0.68
94.0415 C6H6O+ 1 94.0413 1.64
95.0492 C6H7O+ 1 95.0491 0.41
95.0856 C7H11+ 1 95.0855 0.35
97.0649 C6H9O+ 1 97.0648 0.6
99.044 C5H7O2+ 1 99.0441 -0.06
103.0542 C8H7+ 1 103.0542 0.13
104.0621 C8H8+ 1 104.0621 0.75
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 0.51
106.0777 C8H10+ 1 106.0777 0.08
107.0492 C7H7O+ 1 107.0491 0.36
107.0855 C8H11+ 1 107.0855 0.22
108.057 C7H8O+ 1 108.057 0.31
109.0649 C7H9O+ 1 109.0648 0.54
109.1013 C8H13+ 1 109.1012 0.85
110.0727 C7H10O+ 1 110.0726 0.49
111.0441 C6H7O2+ 1 111.0441 0.58
111.0804 C7H11O+ 1 111.0804 -0.01
113.0595 C6H9O2+ 1 113.0597 -1.56
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.5
117.0699 C9H9+ 1 117.0699 0.28
118.0779 C9H10+ 1 118.0777 1.34
119.0856 C9H11+ 1 119.0855 0.61
120.0571 C8H8O+ 1 120.057 1.36
121.0648 C8H9O+ 1 121.0648 0.4
123.0804 C8H11O+ 1 123.0804 0.07
125.0598 C7H9O2+ 1 125.0597 0.99
127.0544 C10H7+ 1 127.0542 1.05
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.1
130.0778 C10H10+ 1 130.0777 0.6
131.0856 C10H11+ 1 131.0855 0.48
132.057 C9H8O+ 1 132.057 -0.12
132.0934 C10H12+ 1 132.0934 0.36
133.0649 C9H9O+ 1 133.0648 0.44
133.1012 C10H13+ 1 133.1012 0.02
134.0727 C9H10O+ 1 134.0726 0.47
135.0804 C9H11O+ 1 135.0804 -0.16
135.1168 C10H15+ 1 135.1168 0.1
137.0597 C8H9O2+ 1 137.0597 -0.04
137.0962 C9H13O+ 1 137.0961 0.86
141.0699 C11H9+ 1 141.0699 0.02
142.0778 C11H10+ 1 142.0777 0.55
143.0856 C11H11+ 1 143.0855 0.58
144.057 C10H8O+ 1 144.057 0.23
144.0934 C11H12+ 1 144.0934 0.4
145.0649 C10H9O+ 1 145.0648 0.4
145.1012 C11H13+ 1 145.1012 0.44
146.0726 C10H10O+ 1 146.0726 -0.04
146.109 C11H14+ 1 146.109 -0.22
147.0805 C10H11O+ 1 147.0804 0.13
147.1169 C11H15+ 1 147.1168 0.22
148.0883 C10H12O+ 1 148.0883 0.02
149.0962 C10H13O+ 1 149.0961 0.59
149.1327 C11H17+ 1 149.1325 1.23
152.0621 C12H8+ 1 152.0621 0.25
153.0699 C12H9+ 1 153.0699 0.28
154.0777 C12H10+ 1 154.0777 0.18
155.0605 C10H7N2+ 1 155.0604 0.55
155.0856 C12H11+ 1 155.0855 0.15
156.0935 C12H12+ 1 156.0934 0.76
157.0648 C11H9O+ 1 157.0648 0.31
157.1012 C12H13+ 1 157.1012 0.4
158.0726 C11H10O+ 1 158.0726 0.09
158.1093 C12H14+ 1 158.109 1.76
159.0805 C11H11O+ 1 159.0804 0.37
159.1169 C12H15+ 1 159.1168 0.27
160.0883 C11H12O+ 1 160.0883 0.33
160.1245 C12H16+ 1 160.1247 -1.14
161.0961 C11H13O+ 1 161.0961 0.36
161.1326 C12H17+ 1 161.1325 0.89
162.1042 C11H14O+ 1 162.1039 1.44
163.1118 C11H15O+ 1 163.1117 0.11
165.0699 C13H9+ 1 165.0699 0.32
166.0777 C13H10+ 1 166.0777 0.23
167.0856 C13H11+ 1 167.0855 0.26
168.0934 C13H12+ 1 168.0934 0.41
169.0649 C12H9O+ 1 169.0648 0.35
169.1012 C13H13+ 1 169.1012 0.43
170.0727 C12H10O+ 1 170.0726 0.32
170.109 C13H14+ 1 170.109 0.28
171.0804 C12H11O+ 1 171.0804 -0.13
171.1169 C13H15+ 1 171.1168 0.49
172.0883 C12H12O+ 1 172.0883 0.25
172.1247 C13H16+ 1 172.1247 0.22
173.0962 C12H13O+ 1 173.0961 0.57
173.1326 C13H17+ 1 173.1325 0.77
174.104 C12H14O+ 1 174.1039 0.25
175.1119 C12H15O+ 1 175.1117 0.68
176.1197 C12H16O+ 1 176.1196 0.64
177.0699 C14H9+ 1 177.0699 0.36
177.0911 C11H13O2+ 1 177.091 0.36
177.1266 C12H17O+ 1 177.1274 -4.36
178.0778 C14H10+ 1 178.0777 0.27
179.0856 C14H11+ 1 179.0855 0.41
180.0933 C14H12+ 1 180.0934 -0.12
181.0651 C13H9O+ 1 181.0648 1.98
181.1012 C14H13+ 1 181.1012 0.02
182.0726 C13H10O+ 1 182.0726 0.07
182.109 C14H14+ 1 182.109 0.26
183.0805 C13H11O+ 1 183.0804 0.54
183.1169 C14H15+ 1 183.1168 0.4
184.0885 C13H12O+ 1 184.0883 1.43
184.1245 C14H16+ 1 184.1247 -0.83
185.0962 C13H13O+ 1 185.0961 0.69
185.1325 C14H17+ 1 185.1325 0.29
186.1037 C13H14O+ 1 186.1039 -0.89
186.1403 C14H18+ 1 186.1403 -0.12
187.1118 C13H15O+ 1 187.1117 0.26
187.1481 C14H19+ 1 187.1481 0.12
188.1192 C13H16O+ 1 188.1196 -2
189.0692 C15H9+ 1 189.0699 -3.47
189.0905 C12H13O2+ 1 189.091 -2.57
189.1274 C13H17O+ 1 189.1274 0.04
191.0854 C15H11+ 1 191.0855 -0.77
192.0933 C15H12+ 1 192.0934 -0.01
193.1012 C15H13+ 1 193.1012 0.17
194.0729 C14H10O+ 1 194.0726 1.36
194.109 C15H14+ 1 194.109 -0.11
195.0805 C14H11O+ 1 195.0804 0.1
195.1169 C15H15+ 1 195.1168 0.37
196.0885 C14H12O+ 1 196.0883 1.04
196.1247 C15H16+ 1 196.1247 0.4
197.0962 C14H13O+ 1 197.0961 0.4
197.1325 C15H17+ 1 197.1325 0.27
198.1046 C14H14O+ 1 198.1039 3.25
198.1404 C15H18+ 1 198.1403 0.65
199.1118 C14H15O+ 1 199.1117 0.04
199.1482 C15H19+ 1 199.1481 0.32
200.1194 C14H16O+ 1 200.1196 -0.93
201.1276 C14H17O+ 1 201.1274 1.04
202.0779 C16H10+ 1 202.0777 0.93
203.0853 C16H11+ 1 203.0855 -1.31
204.0937 C16H12+ 1 204.0934 1.8
205.1013 C16H13+ 1 205.1012 0.75
206.1091 C16H14+ 1 206.109 0.43
207.0803 C15H11O+ 1 207.0804 -0.92
207.1169 C16H15+ 1 207.1168 0.5
208.0885 C15H12O+ 1 208.0883 1.36
208.1245 C16H16+ 1 208.1247 -0.87
209.0961 C15H13O+ 1 209.0961 -0.05
209.1326 C16H17+ 1 209.1325 0.78
210.1043 C15H14O+ 1 210.1039 1.68
210.1403 C16H18+ 1 210.1403 -0.01
211.1118 C15H15O+ 1 211.1117 0.28
211.1483 C16H19+ 1 211.1481 0.72
212.1198 C15H16O+ 1 212.1196 1.29
212.156 C16H20+ 1 212.156 0.08
213.1272 C15H17O+ 1 213.1274 -0.71
213.1646 C16H21+ 1 213.1638 3.77
214.1356 C15H18O+ 1 214.1352 1.6
215.0857 C17H11+ 1 215.0855 0.85
215.143 C15H19O+ 1 215.143 -0.24
216.0928 C17H12+ 1 216.0934 -2.46
217.1014 C17H13+ 1 217.1012 1.17
218.1094 C17H14+ 1 218.109 1.96
219.1172 C17H15+ 1 219.1168 1.61
220.1249 C17H16+ 1 220.1247 1.26
221.0961 C16H13O+ 1 221.0961 0.08
221.1323 C17H17+ 1 221.1325 -0.62
222.1044 C16H14O+ 1 222.1039 2.09
222.1406 C17H18+ 1 222.1403 1.16
223.1122 C16H15O+ 1 223.1117 2.1
223.1484 C17H19+ 1 223.1481 1.13
224.1199 C16H16O+ 1 224.1196 1.53
225.1276 C16H17O+ 1 225.1274 1.06
225.1641 C17H21+ 1 225.1638 1.43
226.1352 C16H18O+ 1 226.1352 -0.29
227.1431 C16H19O+ 1 227.143 0.21
228.1511 C16H20O+ 1 228.1509 0.98
229.101 C18H13+ 1 229.1012 -0.73
230.1097 C18H14+ 1 230.109 3.08
231.117 C18H15+ 1 231.1168 0.58
232.1248 C18H16+ 1 232.1247 0.77
233.0955 C17H13O+ 1 233.0961 -2.45
233.1328 C18H17+ 1 233.1325 1.34
234.1404 C18H18+ 1 234.1403 0.63
235.1121 C17H15O+ 1 235.1117 1.44
235.1487 C18H19+ 1 235.1481 2.48
236.1198 C17H16O+ 1 236.1196 1.07
237.1274 C17H17O+ 1 237.1274 0.12
237.1636 C18H21+ 1 237.1638 -0.92
238.1353 C17H18O+ 1 238.1352 0.27
239.1432 C17H19O+ 1 239.143 0.54
240.1508 C17H20O+ 1 240.1509 -0.07
241.1587 C17H21O+ 1 241.1587 0.16
242.1665 C17H22O+ 1 242.1665 0.1
243.1173 C19H15+ 1 243.1168 1.78
248.1198 C18H16O+ 1 248.1196 0.86
250.1353 C18H18O+ 1 250.1352 0.25
251.1434 C18H19O+ 1 251.143 1.27
251.1793 C19H23+ 1 251.1794 -0.51
252.1508 C18H20O+ 1 252.1509 -0.15
253.1588 C18H21O+ 1 253.1587 0.43
255.1376 C17H19O2+ 1 255.138 -1.24
261.1273 C19H17O+ 1 261.1274 -0.24
263.1429 C19H19O+ 1 263.143 -0.42
265.1589 C19H21O+ 1 265.1587 0.75
267.1382 C18H19O2+ 1 267.138 0.84
267.175 C19H23O+ 1 267.1743 2.39
271.1694 C18H23O2+ 1 271.1693 0.68
281.1541 C19H21O2+ 1 281.1536 1.65
PK$NUM_PEAK: 233
PK$PEAK: m/z int. rel.int.
50.0151 194622.1 5
51.0228 188365.4 5
53.0022 282555.9 8
53.0386 1820011.2 53
55.0179 2855866.5 84
55.0543 3439062.2 101
57.0335 589953.4 17
57.0698 92975.3 2
59.0492 99307.6 2
61.0285 83336.3 2
63.0227 78899.5 2
65.0386 1073680.6 31
66.0464 70725.6 2
67.0542 7290014 215
69.0335 1569377.9 46
69.0699 2360809.2 69
71.0491 749673.7 22
75.044 109203.4 3
77.0385 1740631.6 51
78.0464 175568.6 5
79.0542 13036814 385
80.0618 58400.7 1
81.0336 557291.6 16
81.0699 8466552 250
83.0491 4792677.5 141
85.0285 80910 2
85.0648 65659.4 1
91.0543 23081862 682
92.0621 107995.7 3
93.0699 12082803 357
94.0415 189577.6 5
95.0492 5301783 156
95.0856 4782799 141
97.0649 15443421 456
99.044 1024911.6 30
103.0542 2541118.5 75
104.0621 217203.3 6
105.0448 2235998 66
105.0699 25438688 752
106.0777 200113 5
107.0492 2335341.2 69
107.0855 5011530 148
108.057 225003.2 6
109.0649 9560975 282
109.1013 600523.3 17
110.0727 58298.1 1
111.0441 316522.1 9
111.0804 405832 12
113.0595 102608.8 3
115.0543 3687242 109
116.0621 1355218.9 40
117.0699 9977120 295
118.0779 327740.4 9
119.0856 12510364 369
120.0571 40703.8 1
121.0648 33780980 999
123.0804 7452990 220
125.0598 219524.9 6
127.0544 89679.7 2
128.0621 7519924.5 222
129.0699 9554669 282
130.0778 3034289 89
131.0856 11296295 334
132.057 310604.1 9
132.0934 316640.7 9
133.0649 1841109.8 54
133.1012 3452526.2 102
134.0727 239163.2 7
135.0804 2069583.2 61
135.1168 514825.9 15
137.0597 259395.2 7
137.0962 360554.9 10
141.0699 5977516 176
142.0778 5545113 163
143.0856 9103113 269
144.057 388659.5 11
144.0934 1990700.4 58
145.0649 2053341.4 60
145.1012 8061057 238
146.0726 785720.1 23
146.109 574561.6 16
147.0805 2532859.8 74
147.1169 4581117 135
148.0883 1200023.8 35
149.0962 931722.2 27
149.1327 72257 2
152.0621 489300.1 14
153.0699 2393396.8 70
154.0777 3061611.8 90
155.0605 788120.9 23
155.0856 5703212 168
156.0935 2055823.4 60
157.0648 649311.9 19
157.1012 5167314 152
158.0726 1091294.9 32
158.1093 352560.5 10
159.0805 2422251.8 71
159.1169 2690385.2 79
160.0883 386088.2 11
160.1245 56643.8 1
161.0961 1666720.9 49
161.1326 247105.8 7
162.1042 76179.3 2
163.1118 2457173.2 72
165.0699 2726359.8 80
166.0777 1474561.2 43
167.0856 3426135.8 101
168.0934 2231633.5 65
169.0649 283474.1 8
169.1012 4635335 137
170.0727 259719.1 7
170.109 751360.6 22
171.0804 1060143.8 31
171.1169 2306848 68
172.0883 255267.3 7
172.1247 781965.6 23
173.0962 1373721.1 40
173.1326 717579.4 21
174.104 696385.8 20
175.1119 864082.9 25
176.1197 167385.6 4
177.0699 48882.7 1
177.0911 57470 1
177.1266 49255.7 1
178.0778 1245532.6 36
179.0856 2694404.8 79
180.0933 1563835.4 46
181.0651 255558.7 7
181.1012 3011960.2 89
182.0726 167734.3 4
182.109 1130354 33
183.0805 481592.2 14
183.1169 2721534.5 80
184.0885 497946.5 14
184.1245 364800.4 10
185.0962 958703.6 28
185.1325 1385412.1 40
186.1037 86879.1 2
186.1403 65373.6 1
187.1118 541543.2 16
187.1481 75656.9 2
188.1192 62842.7 1
189.0692 81480.1 2
189.0905 53162.9 1
189.1274 433874 12
191.0854 803676.9 23
192.0933 1448518.2 42
193.1012 2141942.8 63
194.0729 103295.7 3
194.109 1052958.5 31
195.0805 183865.1 5
195.1169 1990173 58
196.0885 229886.1 6
196.1247 488738.3 14
197.0962 1063362 31
197.1325 1499122 44
198.1046 383374.8 11
198.1404 103362.6 3
199.1118 718444.1 21
199.1482 460162.4 13
200.1194 357976.6 10
201.1276 290700.8 8
202.0779 196999 5
203.0853 471951 13
204.0937 210414.6 6
205.1013 872159.4 25
206.1091 645059 19
207.0803 72073 2
207.1169 1327670 39
208.0885 215231 6
208.1245 567474.7 16
209.0961 443642.8 13
209.1326 1159343.5 34
210.1043 262851.7 7
210.1403 300100.8 8
211.1118 939300.9 27
211.1483 605322.5 17
212.1198 195309.5 5
212.156 74765.2 2
213.1272 751868.9 22
213.1646 70116.9 2
214.1356 231045.9 6
215.0857 103304.5 3
215.143 200435.5 5
216.0928 165147.2 4
217.1014 344416.2 10
218.1094 229772.6 6
219.1172 600709.6 17
220.1249 241543.9 7
221.0961 189447.3 5
221.1323 520827.8 15
222.1044 93633.7 2
222.1406 73850.5 2
223.1122 375594.2 11
223.1484 361614 10
224.1199 262536.5 7
225.1276 532634 15
225.1641 333699 9
226.1352 630526.2 18
227.1431 582895.8 17
228.1511 540047.9 15
229.101 71991.6 2
230.1097 67199.8 1
231.117 201354.9 5
232.1248 75069.5 2
233.0955 61895.4 1
233.1328 280624.9 8
234.1404 74236.1 2
235.1121 105584.1 3
235.1487 469481.2 13
236.1198 92137 2
237.1274 286901.7 8
237.1636 49595.7 1
238.1353 268836.4 7
239.1432 522071 15
240.1508 66543.6 1
241.1587 262591.1 7
242.1665 94736 2
243.1173 154459.8 4
248.1198 57095.2 1
250.1353 69809.2 2
251.1434 344870.6 10
251.1793 72542.6 2
252.1508 199410.6 5
253.1588 1721186.6 50
255.1376 61614.8 1
261.1273 175193.1 5
263.1429 86144.1 2
265.1589 75143.3 2
267.1382 57120.6 1
267.175 83180.9 2
271.1694 56356.9 1
281.1541 90498.9 2
//
