ACCESSION: MSBNK-Eawag-EQ320103
RECORD_TITLE: Hydrocortisone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00dj-1930000000-120dc8893cc4709c1f6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.31
55.0178 C3H3O+ 1 55.0178 -0.38
55.0542 C4H7+ 1 55.0542 -0.48
57.0335 C3H5O+ 1 57.0335 0.33
57.0699 C4H9+ 1 57.0699 0.41
59.0492 C3H7O+ 1 59.0491 0.66
61.0285 C2H5O2+ 1 61.0284 1.38
63.0228 C5H3+ 1 63.0229 -2.8
65.0384 C5H5+ 1 65.0386 -2.41
67.0542 C5H7+ 1 67.0542 -0.1
69.0334 C4H5O+ 1 69.0335 -0.89
69.0699 C5H9+ 1 69.0699 0.05
71.0491 C4H7O+ 1 71.0491 0.12
75.044 C3H7O2+ 1 75.0441 -0.48
77.0232 C2H5O3+ 1 77.0233 -1.3
77.0383 C6H5+ 1 77.0386 -4.24
79.0542 C6H7+ 1 79.0542 -0.21
81.0335 C5H5O+ 1 81.0335 -0.14
81.0699 C6H9+ 1 81.0699 0.29
83.0491 C5H7O+ 1 83.0491 -0.26
83.0856 C6H11+ 1 83.0855 0.88
85.0284 C4H5O2+ 1 85.0284 0.05
85.0647 C5H9O+ 1 85.0648 -0.72
87.0441 C4H7O2+ 1 87.0441 0.28
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.68
95.0492 C6H7O+ 1 95.0491 0.3
95.0856 C7H11+ 1 95.0855 0.35
97.0648 C6H9O+ 1 97.0648 0.5
99.0441 C5H7O2+ 1 99.0441 0.24
101.0598 C5H9O2+ 1 101.0597 1.13
103.039 C4H7O3+ 1 103.039 0.48
103.0542 C8H7+ 1 103.0542 -0.16
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 0.08
107.0855 C8H11+ 1 107.0855 0.22
109.0649 C7H9O+ 1 109.0648 0.54
109.1012 C8H13+ 1 109.1012 -0.15
111.0441 C6H7O2+ 1 111.0441 0.13
111.0805 C7H11O+ 1 111.0804 0.71
113.0597 C6H9O2+ 1 113.0597 -0.23
115.0542 C9H7+ 1 115.0542 0.2
117.0699 C9H9+ 1 117.0699 0.11
119.0856 C9H11+ 1 119.0855 0.61
121.0648 C8H9O+ 1 121.0648 0.32
123.0804 C8H11O+ 1 123.0804 -0.01
125.0598 C7H9O2+ 1 125.0597 0.83
125.0963 C8H13O+ 1 125.0961 1.35
127.0753 C7H11O2+ 1 127.0754 -0.76
128.0619 C10H8+ 1 128.0621 -1.26
129.0699 C10H9+ 1 129.0699 -0.13
130.0776 C10H10+ 1 130.0777 -0.86
131.0856 C10H11+ 1 131.0855 0.48
133.0648 C9H9O+ 1 133.0648 -0.01
133.1012 C10H13+ 1 133.1012 0.32
135.0805 C9H11O+ 1 135.0804 0.06
135.1168 C10H15+ 1 135.1168 -0.13
137.0596 C8H9O2+ 1 137.0597 -0.85
137.0961 C9H13O+ 1 137.0961 0.14
139.0754 C8H11O2+ 1 139.0754 0.17
141.0699 C11H9+ 1 141.0699 0.02
142.0777 C11H10+ 1 142.0777 -0.29
143.0856 C11H11+ 1 143.0855 0.58
144.0933 C11H12+ 1 144.0934 -0.43
145.0649 C10H9O+ 1 145.0648 0.68
145.1012 C11H13+ 1 145.1012 0.44
146.109 C11H14+ 1 146.109 0.33
147.0805 C10H11O+ 1 147.0804 0.33
147.1169 C11H15+ 1 147.1168 0.22
148.0881 C10H12O+ 1 148.0883 -1.19
149.0962 C10H13O+ 1 149.0961 0.46
149.1325 C11H17+ 1 149.1325 -0.11
151.0754 C9H11O2+ 1 151.0754 0.56
151.1119 C10H15O+ 1 151.1117 1.31
153.0698 C12H9+ 1 153.0699 -0.24
153.0909 C9H13O2+ 1 153.091 -0.56
154.0778 C12H10+ 1 154.0777 0.57
155.0856 C12H11+ 1 155.0855 0.21
156.0933 C12H12+ 1 156.0934 -0.01
157.0648 C11H9O+ 1 157.0648 0.06
157.1012 C12H13+ 1 157.1012 0.47
158.0726 C11H10O+ 1 158.0726 -0.1
158.109 C12H14+ 1 158.109 0.11
159.0805 C11H11O+ 1 159.0804 0.37
159.1169 C12H15+ 1 159.1168 0.33
160.0883 C11H12O+ 1 160.0883 0.21
161.0961 C11H13O+ 1 161.0961 0.18
161.1325 C12H17+ 1 161.1325 0.33
162.1041 C11H14O+ 1 162.1039 1.01
163.1118 C11H15O+ 1 163.1117 0.11
165.0698 C13H9+ 1 165.0699 -0.71
165.091 C10H13O2+ 1 165.091 -0.04
165.1276 C11H17O+ 1 165.1274 1.2
166.0778 C13H10+ 1 166.0777 0.71
167.0856 C13H11+ 1 167.0855 0.26
168.0935 C13H12+ 1 168.0934 0.64
169.1012 C13H13+ 1 169.1012 0.31
170.1091 C13H14+ 1 170.109 0.46
171.0805 C12H11O+ 1 171.0804 0.23
171.1168 C13H15+ 1 171.1168 0.02
172.0882 C12H12O+ 1 172.0883 -0.33
172.1248 C13H16+ 1 172.1247 0.74
173.0962 C12H13O+ 1 173.0961 0.57
173.1326 C13H17+ 1 173.1325 0.6
174.1039 C12H14O+ 1 174.1039 0.08
175.1118 C12H15O+ 1 175.1117 0.33
176.1197 C12H16O+ 1 176.1196 0.53
177.0911 C11H13O2+ 1 177.091 0.7
177.1275 C12H17O+ 1 177.1274 0.5
178.0773 C14H10+ 1 178.0777 -2.03
179.0856 C14H11+ 1 179.0855 0.58
179.1067 C11H15O2+ 1 179.1067 0.08
180.0931 C14H12+ 1 180.0934 -1.62
181.1012 C14H13+ 1 181.1012 0.07
182.1092 C14H14+ 1 182.109 0.87
183.0806 C13H11O+ 1 183.0804 0.92
183.1169 C14H15+ 1 183.1168 0.45
184.0883 C13H12O+ 1 184.0883 0.13
184.1245 C14H16+ 1 184.1247 -0.66
185.0961 C13H13O+ 1 185.0961 0.32
185.1325 C14H17+ 1 185.1325 0.18
186.1041 C13H14O+ 1 186.1039 1.15
186.1403 C14H18+ 1 186.1403 -0.28
187.1118 C13H15O+ 1 187.1117 0.26
187.1482 C14H19+ 1 187.1481 0.28
188.12 C13H16O+ 1 188.1196 2.14
189.0912 C12H13O2+ 1 189.091 1.08
189.1274 C13H17O+ 1 189.1274 0.15
191.0856 C15H11+ 1 191.0855 0.12
191.1069 C12H15O2+ 1 191.1067 1.01
191.1431 C13H19O+ 1 191.143 0.51
192.0931 C15H12+ 1 192.0934 -1.1
193.1013 C15H13+ 1 193.1012 0.79
193.1226 C12H17O2+ 1 193.1223 1.62
194.1092 C15H14+ 1 194.109 0.92
195.1169 C15H15+ 1 195.1168 0.43
196.0885 C14H12O+ 1 196.0883 1.19
196.125 C15H16+ 1 196.1247 1.57
197.0961 C14H13O+ 1 197.0961 0.3
197.1326 C15H17+ 1 197.1325 0.42
198.1038 C14H14O+ 1 198.1039 -0.44
198.1396 C15H18+ 1 198.1403 -3.49
199.1118 C14H15O+ 1 199.1117 0.24
199.1481 C15H19+ 1 199.1481 -0.34
200.1196 C14H16O+ 1 200.1196 -0.03
201.1273 C14H17O+ 1 201.1274 -0.26
203.0849 C16H11+ 1 203.0855 -2.89
203.1065 C13H15O2+ 1 203.1067 -0.62
203.1431 C14H19O+ 1 203.143 0.09
205.1016 C16H13+ 1 205.1012 2.16
205.1224 C13H17O2+ 1 205.1223 0.55
206.1092 C16H14+ 1 206.109 1.01
207.117 C16H15+ 1 207.1168 0.64
208.1247 C16H16+ 1 208.1247 0.23
209.0959 C15H13O+ 1 209.0961 -0.72
209.1326 C16H17+ 1 209.1325 0.49
210.104 C15H14O+ 1 210.1039 0.3
210.1405 C16H18+ 1 210.1403 1.13
211.1119 C15H15O+ 1 211.1117 0.89
211.1482 C16H19+ 1 211.1481 0.49
212.1196 C15H16O+ 1 212.1196 0.2
212.1559 C16H20+ 1 212.156 -0.2
213.1275 C15H17O+ 1 213.1274 0.6
213.1636 C16H21+ 1 213.1638 -0.83
214.1359 C15H18O+ 1 214.1352 3.24
215.1431 C15H19O+ 1 215.143 0.41
217.1013 C17H13+ 1 217.1012 0.66
217.1227 C14H17O2+ 1 217.1223 1.68
217.159 C15H21O+ 1 217.1587 1.42
218.109 C17H14+ 1 218.109 -0.05
219.117 C17H15+ 1 219.1168 0.7
219.1382 C14H19O2+ 1 219.138 0.93
220.1249 C17H16+ 1 220.1247 0.99
221.0962 C16H13O+ 1 221.0961 0.45
221.1326 C17H17+ 1 221.1325 0.42
222.1399 C17H18+ 1 222.1403 -1.58
223.1121 C16H15O+ 1 223.1117 1.43
223.1482 C17H19+ 1 223.1481 0.28
224.1189 C16H16O+ 1 224.1196 -2.8
224.1559 C17H20+ 1 224.156 -0.23
225.1275 C16H17O+ 1 225.1274 0.3
225.1638 C17H21+ 1 225.1638 0.19
226.1359 C16H18O+ 1 226.1352 3.02
226.1713 C17H22+ 1 226.1716 -1.11
227.1432 C16H19O+ 1 227.143 0.57
227.1792 C17H23+ 1 227.1794 -0.91
228.1507 C16H20O+ 1 228.1509 -0.77
229.1226 C15H17O2+ 1 229.1223 1.5
229.1589 C16H21O+ 1 229.1587 0.87
231.117 C18H15+ 1 231.1168 0.79
231.1383 C15H19O2+ 1 231.138 1.4
232.1249 C18H16+ 1 232.1247 1.24
233.1326 C18H17+ 1 233.1325 0.61
233.1535 C15H21O2+ 1 233.1536 -0.28
234.1038 C17H14O+ 1 234.1039 -0.58
234.1401 C18H18+ 1 234.1403 -0.69
235.1118 C17H15O+ 1 235.1117 0.33
235.1482 C18H19+ 1 235.1481 0.14
236.1196 C17H16O+ 1 236.1196 -0.03
236.1561 C18H20+ 1 236.156 0.58
237.1274 C17H17O+ 1 237.1274 -0.18
237.1639 C18H21+ 1 237.1638 0.35
238.1351 C17H18O+ 1 238.1352 -0.49
239.1431 C17H19O+ 1 239.143 0.37
239.1794 C18H23+ 1 239.1794 -0.24
240.1507 C17H20O+ 1 240.1509 -0.69
241.1588 C17H21O+ 1 241.1587 0.41
242.1667 C17H22O+ 1 242.1665 0.92
243.1167 C19H15+ 1 243.1168 -0.44
243.138 C16H19O2+ 1 243.138 0.1
243.1744 C17H23O+ 1 243.1743 0.32
244.1241 C19H16+ 1 244.1247 -2.3
245.1327 C19H17+ 1 245.1325 0.87
245.1537 C16H21O2+ 1 245.1536 0.55
247.1481 C19H19+ 1 247.1481 -0.11
248.1196 C18H16O+ 1 248.1196 0.09
248.1559 C19H20+ 1 248.156 -0.09
249.1275 C18H17O+ 1 249.1274 0.27
249.1639 C19H21+ 1 249.1638 0.37
250.1352 C18H18O+ 1 250.1352 -0.15
250.1716 C19H22+ 1 250.1716 -0.17
251.1432 C18H19O+ 1 251.143 0.63
251.1795 C19H23+ 1 251.1794 0.45
252.151 C18H20O+ 1 252.1509 0.41
253.1221 C17H17O2+ 1 253.1223 -0.81
253.1587 C18H21O+ 1 253.1587 -0.09
253.195 C19H25+ 1 253.1951 -0.19
254.1669 C18H22O+ 1 254.1665 1.43
255.1381 C17H19O2+ 1 255.138 0.41
255.1745 C18H23O+ 1 255.1743 0.74
257.1535 C17H21O2+ 1 257.1536 -0.37
258.1405 C20H18+ 1 258.1403 0.81
259.1694 C17H23O2+ 1 259.1693 0.59
261.1274 C19H17O+ 1 261.1274 -0.01
261.1496 C16H21O3+ 1 261.1485 4.29
261.1639 C20H21+ 1 261.1638 0.66
263.1431 C19H19O+ 1 263.143 0.26
263.1796 C20H23+ 1 263.1794 0.69
264.1506 C19H20O+ 1 264.1509 -0.82
265.1588 C19H21O+ 1 265.1587 0.41
266.1666 C19H22O+ 1 266.1665 0.16
267.1376 C18H19O2+ 1 267.138 -1.45
267.1744 C19H23O+ 1 267.1743 0.22
268.1822 C19H24O+ 1 268.1822 0.09
269.1535 C18H21O2+ 1 269.1536 -0.4
269.19 C19H25O+ 1 269.19 0.14
271.1327 C17H19O3+ 1 271.1329 -0.78
271.1696 C18H23O2+ 1 271.1693 1.12
273.1638 C21H21+ 1 273.1638 -0.06
276.1511 C20H20O+ 1 276.1509 0.95
279.1743 C20H23O+ 1 279.1743 -0.15
281.1543 C19H21O2+ 1 281.1536 2.32
281.19 C20H25O+ 1 281.19 0.21
283.1696 C19H23O2+ 1 283.1693 1.04
284.1771 C19H24O2+ 1 284.1771 0.03
285.1849 C19H25O2+ 1 285.1849 -0.02
286.1927 C19H26O2+ 1 286.1927 -0.04
287.2002 C19H27O2+ 1 287.2006 -1.24
291.1745 C21H23O+ 1 291.1743 0.47
294.1618 C20H22O2+ 1 294.1614 1.12
296.1771 C20H24O2+ 1 296.1771 0.1
297.1851 C20H25O2+ 1 297.1849 0.68
299.164 C19H23O3+ 1 299.1642 -0.4
299.2003 C20H27O2+ 1 299.2006 -0.72
301.1802 C19H25O3+ 1 301.1798 1.16
309.185 C21H25O2+ 1 309.1849 0.24
312.172 C20H24O3+ 1 312.172 0.04
315.1953 C20H27O3+ 1 315.1955 -0.54
327.1956 C21H27O3+ 1 327.1955 0.39
345.2061 C21H29O4+ 1 345.206 0.19
363.2155 C21H31O5+ 1 363.2166 -3
PK$NUM_PEAK: 271
PK$PEAK: m/z int. rel.int.
53.0386 273697.6 5
55.0178 754045.4 14
55.0542 790716.8 14
57.0335 436661.1 8
57.0699 97562 1
59.0492 101843.9 1
61.0285 63390.6 1
63.0228 63987.3 1
65.0384 95323.5 1
67.0542 1378914.8 25
69.0334 721928.8 13
69.0699 1126814.5 21
71.0491 621020.2 11
75.044 368189.4 6
77.0232 76246.4 1
77.0383 337180.2 6
79.0542 2135294.8 40
81.0335 207226.4 3
81.0699 3861668.5 72
83.0491 3666078.8 68
83.0856 221879.2 4
85.0284 307357.7 5
85.0647 476457.1 8
87.0441 196374.9 3
91.0542 2994994.2 56
93.0699 5889043 110
95.0492 893465.6 16
95.0856 3755773 70
97.0648 16003611 300
99.0441 1877716.9 35
101.0598 382528.9 7
103.039 249756.8 4
103.0542 82732.2 1
105.0699 6397273.5 120
107.0491 1014223 19
107.0855 4550830 85
109.0649 9566239 179
109.1012 1002736.1 18
111.0441 496474.4 9
111.0805 931352.7 17
113.0597 235394.9 4
115.0542 232976.6 4
117.0699 2503650.5 46
119.0856 7724210.5 144
121.0648 53230320 999
123.0804 11579088 217
125.0598 819703.1 15
125.0963 208727.5 3
127.0753 87493.4 1
128.0619 549172.2 10
129.0699 3110132.2 58
130.0776 169636.9 3
131.0856 6733334.5 126
133.0648 1678277.8 31
133.1012 5095869.5 95
135.0805 5966536.5 111
135.1168 1951967.5 36
137.0596 589613 11
137.0961 1604006.9 30
139.0754 364324.4 6
141.0699 2485677.5 46
142.0777 753159.5 14
143.0856 8379560 157
144.0933 327822.1 6
145.0649 1567803.1 29
145.1012 11691918 219
146.109 453596.7 8
147.0805 4959221.5 93
147.1169 10428050 195
148.0881 89404.8 1
149.0962 2706956.5 50
149.1325 1263028.8 23
151.0754 787853.6 14
151.1119 234456 4
153.0698 336848.9 6
153.0909 228046.3 4
154.0778 492345.8 9
155.0856 3548297.8 66
156.0933 260045.5 4
157.0648 636995.5 11
157.1012 8351674 156
158.0726 82821.4 1
158.109 190674.3 3
159.0805 4025214 75
159.1169 8228662.5 154
160.0883 74724.2 1
161.0961 4187301.5 78
161.1325 2154411.2 40
162.1041 88657.2 1
163.1118 7538289.5 141
165.0698 363457.5 6
165.091 350387.7 6
165.1276 191330.8 3
166.0778 191641.4 3
167.0856 1331692.9 24
168.0935 440253.1 8
169.1012 6856064 128
170.1091 207986.9 3
171.0805 1826758.5 34
171.1168 5246239.5 98
172.0882 217872.4 4
172.1248 926709.9 17
173.0962 5632300.5 105
173.1326 3169268 59
174.1039 190349 3
175.1118 5203362 97
176.1197 161470.5 3
177.0911 290912.7 5
177.1275 1103097 20
178.0773 105961.9 1
179.0856 648238.4 12
179.1067 337046.4 6
180.0931 327652.1 6
181.1012 2890980.5 54
182.1092 392572.1 7
183.0806 407831.5 7
183.1169 5274285 98
184.0883 210424.1 3
184.1245 201548.1 3
185.0961 3070936.2 57
185.1325 4846613 90
186.1041 92054.2 1
186.1403 202521 3
187.1118 5738971 107
187.1482 896995.1 16
188.12 108288.1 2
189.0912 288353.3 5
189.1274 2581632.2 48
191.0856 88090 1
191.1069 414062.8 7
191.1431 228809 4
192.0931 304369.8 5
193.1013 1594176 29
193.1226 179341.2 3
194.1092 503429.6 9
195.1169 3709797.8 69
196.0885 63488.3 1
196.125 355949.7 6
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//
