ACCESSION: MSBNK-Eawag-EQ320102
RECORD_TITLE: Hydrocortisone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-07r1-1985000000-b6d756bd554367393be3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.87
53.0385 C4H5+ 1 53.0386 -1.26
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.67
57.0335 C3H5O+ 1 57.0335 0.68
67.0543 C5H7+ 1 67.0542 0.65
69.0334 C4H5O+ 1 69.0335 -1.03
69.0698 C5H9+ 1 69.0699 -1.11
71.0491 C4H7O+ 1 71.0491 -1
75.044 C3H7O2+ 1 75.0441 -0.88
77.0233 C2H5O3+ 1 77.0233 -0.53
77.0383 C6H5+ 1 77.0386 -4.11
79.0542 C6H7+ 1 79.0542 -0.97
81.0335 C5H5O+ 1 81.0335 0.36
81.0699 C6H9+ 1 81.0699 -0.33
83.0491 C5H7O+ 1 83.0491 -0.5
83.0854 C6H11+ 1 83.0855 -1.29
85.0285 C4H5O2+ 1 85.0284 0.52
85.0647 C5H9O+ 1 85.0648 -1.31
91.0541 C7H7+ 1 91.0542 -0.95
93.0699 C7H9+ 1 93.0699 0.36
95.0491 C6H7O+ 1 95.0491 -0.12
95.0855 C7H11+ 1 95.0855 0.14
97.0648 C6H9O+ 1 97.0648 0.4
99.044 C5H7O2+ 1 99.0441 -0.06
101.0597 C5H9O2+ 1 101.0597 -0.16
103.0389 C4H7O3+ 1 103.039 -0.39
105.0699 C8H9+ 1 105.0699 0.03
107.0491 C7H7O+ 1 107.0491 -0.57
107.0855 C8H11+ 1 107.0855 -0.16
109.0648 C7H9O+ 1 109.0648 0.35
109.1012 C8H13+ 1 109.1012 0.49
111.0441 C6H7O2+ 1 111.0441 0.13
111.0804 C7H11O+ 1 111.0804 -0.1
113.0597 C6H9O2+ 1 113.0597 -0.14
115.054 C9H7+ 1 115.0542 -2.06
117.0698 C9H9+ 1 117.0699 -0.91
119.0856 C9H11+ 1 119.0855 0.45
121.0648 C8H9O+ 1 121.0648 0.15
123.0804 C8H11O+ 1 123.0804 -0.17
125.0598 C7H9O2+ 1 125.0597 0.43
125.0961 C8H13O+ 1 125.0961 0.07
127.0753 C7H11O2+ 1 127.0754 -0.36
128.0618 C10H8+ 1 128.0621 -1.73
129.0698 C10H9+ 1 129.0699 -0.28
131.0855 C10H11+ 1 131.0855 0.02
133.0649 C9H9O+ 1 133.0648 0.59
133.1012 C10H13+ 1 133.1012 0.17
135.0804 C9H11O+ 1 135.0804 -0.08
135.1168 C10H15+ 1 135.1168 0.1
137.0597 C8H9O2+ 1 137.0597 -0.04
137.0962 C9H13O+ 1 137.0961 0.57
139.0753 C8H11O2+ 1 139.0754 -0.04
141.0698 C11H9+ 1 141.0699 -0.4
143.0856 C11H11+ 1 143.0855 0.3
145.0647 C10H9O+ 1 145.0648 -0.49
145.1012 C11H13+ 1 145.1012 0.3
146.1091 C11H14+ 1 146.109 0.67
147.0804 C10H11O+ 1 147.0804 -0.21
147.1168 C11H15+ 1 147.1168 0.02
149.0962 C10H13O+ 1 149.0961 0.46
149.1326 C11H17+ 1 149.1325 0.49
151.0753 C9H11O2+ 1 151.0754 -0.04
151.1115 C10H15O+ 1 151.1117 -1.33
153.0697 C12H9+ 1 153.0699 -1.09
153.0912 C9H13O2+ 1 153.091 1.4
155.0855 C12H11+ 1 155.0855 -0.04
157.0648 C11H9O+ 1 157.0648 0.12
157.1012 C12H13+ 1 157.1012 0.4
159.0805 C11H11O+ 1 159.0804 0.31
159.1168 C12H15+ 1 159.1168 0.15
161.0961 C11H13O+ 1 161.0961 0.24
161.1324 C12H17+ 1 161.1325 -0.29
163.1117 C11H15O+ 1 163.1117 -0.07
165.0697 C13H9+ 1 165.0699 -1.01
165.091 C10H13O2+ 1 165.091 0.14
165.1274 C11H17O+ 1 165.1274 -0.01
167.0856 C13H11+ 1 167.0855 0.38
169.1012 C13H13+ 1 169.1012 -0.04
171.0804 C12H11O+ 1 171.0804 -0.13
171.1168 C13H15+ 1 171.1168 -0.1
172.1246 C13H16+ 1 172.1247 -0.48
173.0962 C12H13O+ 1 173.0961 0.4
173.1326 C13H17+ 1 173.1325 0.42
175.1118 C12H15O+ 1 175.1117 0.33
177.091 C11H13O2+ 1 177.091 -0.15
177.1274 C12H17O+ 1 177.1274 0.05
178.077 C14H10+ 1 178.0777 -3.94
179.0857 C14H11+ 1 179.0855 0.74
179.1067 C11H15O2+ 1 179.1067 0.47
181.1012 C14H13+ 1 181.1012 0.02
183.0805 C13H11O+ 1 183.0804 0.1
183.1169 C14H15+ 1 183.1168 0.29
185.0961 C13H13O+ 1 185.0961 0.32
185.1325 C14H17+ 1 185.1325 0.12
187.1118 C13H15O+ 1 187.1117 0.1
187.1481 C14H19+ 1 187.1481 -0.25
189.0909 C12H13O2+ 1 189.091 -0.35
189.1274 C13H17O+ 1 189.1274 -0.01
191.1065 C12H15O2+ 1 191.1067 -0.56
191.1432 C13H19O+ 1 191.143 0.93
193.1013 C15H13+ 1 193.1012 0.43
193.1221 C12H17O2+ 1 193.1223 -1.33
195.1168 C15H15+ 1 195.1168 -0.04
197.096 C14H13O+ 1 197.0961 -0.31
197.1325 C15H17+ 1 197.1325 0.17
199.1118 C14H15O+ 1 199.1117 0.04
199.1481 C15H19+ 1 199.1481 0.07
200.1199 C14H16O+ 1 200.1196 1.42
201.1274 C14H17O+ 1 201.1274 0.24
203.1068 C13H15O2+ 1 203.1067 0.46
203.1431 C14H19O+ 1 203.143 0.43
205.1014 C16H13+ 1 205.1012 0.99
205.1223 C13H17O2+ 1 205.1223 -0.27
207.117 C16H15+ 1 207.1168 0.64
207.1379 C13H19O2+ 1 207.138 -0.22
209.0965 C15H13O+ 1 209.0961 1.81
209.1325 C16H17+ 1 209.1325 0.25
211.112 C15H15O+ 1 211.1117 1.37
211.1482 C16H19+ 1 211.1481 0.35
213.1275 C15H17O+ 1 213.1274 0.65
213.1639 C16H21+ 1 213.1638 0.81
215.1432 C15H19O+ 1 215.143 0.6
217.1018 C17H13+ 1 217.1012 2.64
217.1222 C14H17O2+ 1 217.1223 -0.63
217.159 C15H21O+ 1 217.1587 1.51
219.1166 C17H15+ 1 219.1168 -1.08
219.1381 C14H19O2+ 1 219.138 0.66
221.096 C16H13O+ 1 221.0961 -0.55
221.1326 C17H17+ 1 221.1325 0.69
222.1402 C17H18+ 1 222.1403 -0.55
223.1122 C16H15O+ 1 223.1117 2.19
223.1482 C17H19+ 1 223.1481 0.28
225.1275 C16H17O+ 1 225.1274 0.3
225.1637 C17H21+ 1 225.1638 -0.25
227.1431 C16H19O+ 1 227.143 0.08
227.1794 C17H23+ 1 227.1794 -0.08
229.1225 C15H17O2+ 1 229.1223 0.89
229.1588 C16H21O+ 1 229.1587 0.65
231.1165 C18H15+ 1 231.1168 -1.2
231.1381 C15H19O2+ 1 231.138 0.45
233.1324 C18H17+ 1 233.1325 -0.29
233.1535 C15H21O2+ 1 233.1536 -0.24
234.1405 C18H18+ 1 234.1403 0.8
235.1117 C17H15O+ 1 235.1117 -0.18
235.1484 C18H19+ 1 235.1481 1.37
236.1557 C18H20+ 1 236.156 -1.03
237.1273 C17H17O+ 1 237.1274 -0.3
237.1639 C18H21+ 1 237.1638 0.69
239.1431 C17H19O+ 1 239.143 0.16
239.1793 C18H23+ 1 239.1794 -0.7
241.1587 C17H21O+ 1 241.1587 0.08
243.1382 C16H19O2+ 1 243.138 1.08
243.1744 C17H23O+ 1 243.1743 0.24
244.124 C19H16+ 1 244.1247 -2.59
245.1327 C19H17+ 1 245.1325 1.03
245.1537 C16H21O2+ 1 245.1536 0.26
247.1482 C19H19+ 1 247.1481 0.13
248.1558 C19H20+ 1 248.156 -0.77
249.1279 C18H17O+ 1 249.1274 2.04
249.1638 C19H21+ 1 249.1638 -0.07
250.134 C18H18O+ 1 250.1352 -4.94
250.1715 C19H22+ 1 250.1716 -0.21
251.1431 C18H19O+ 1 251.143 0.31
251.1795 C19H23+ 1 251.1794 0.17
252.151 C18H20O+ 1 252.1509 0.57
253.1224 C17H17O2+ 1 253.1223 0.45
253.1587 C18H21O+ 1 253.1587 0.23
253.195 C19H25+ 1 253.1951 -0.19
255.1383 C17H19O2+ 1 255.138 1.31
255.1745 C18H23O+ 1 255.1743 0.58
257.1539 C17H21O2+ 1 257.1536 1.14
258.1405 C20H18+ 1 258.1403 0.81
259.1698 C17H23O2+ 1 259.1693 1.9
261.1486 C16H21O3+ 1 261.1485 0.19
261.1638 C20H21+ 1 261.1638 0.09
262.1353 C19H18O+ 1 262.1352 0.2
263.1431 C19H19O+ 1 263.143 0.15
263.1793 C20H23+ 1 263.1794 -0.45
265.1587 C19H21O+ 1 265.1587 0.07
266.1665 C19H22O+ 1 266.1665 -0.18
267.1744 C19H23O+ 1 267.1743 0.22
268.1823 C19H24O+ 1 268.1822 0.31
269.1538 C18H21O2+ 1 269.1536 0.53
269.19 C19H25O+ 1 269.19 0.14
271.1342 C17H19O3+ 1 271.1329 4.98
271.1691 C18H23O2+ 1 271.1693 -0.47
273.1638 C21H21+ 1 273.1638 0.05
276.1502 C20H20O+ 1 276.1509 -2.45
279.1744 C20H23O+ 1 279.1743 0.17
281.1539 C19H21O2+ 1 281.1536 1.12
281.19 C20H25O+ 1 281.19 -0.01
283.1694 C19H23O2+ 1 283.1693 0.61
284.1771 C19H24O2+ 1 284.1771 0.14
285.185 C19H25O2+ 1 285.1849 0.19
286.1926 C19H26O2+ 1 286.1927 -0.35
287.2006 C19H27O2+ 1 287.2006 0.12
291.1743 C21H23O+ 1 291.1743 -0.07
294.1615 C20H22O2+ 1 294.1614 0.27
296.1776 C20H24O2+ 1 296.1771 1.85
297.185 C20H25O2+ 1 297.1849 0.38
299.1644 C19H23O3+ 1 299.1642 0.93
299.2007 C20H27O2+ 1 299.2006 0.38
301.1801 C19H25O3+ 1 301.1798 0.96
309.185 C21H25O2+ 1 309.1849 0.33
312.1727 C20H24O3+ 1 312.172 2.19
315.1956 C20H27O3+ 1 315.1955 0.25
317.2121 C20H29O3+ 1 317.2111 3.15
327.1956 C21H27O3+ 1 327.1955 0.3
345.2062 C21H29O4+ 1 345.206 0.53
363.2168 C21H31O5+ 1 363.2166 0.52
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
51.0228 52343.1 1
53.0385 75284.5 1
55.0178 59386.2 1
55.0542 108546 2
57.0335 63342.7 1
67.0543 321300.7 6
69.0334 462903.2 9
69.0698 261779.3 5
71.0491 389786.5 8
75.044 82118.1 1
77.0233 98000.1 2
77.0383 173591.2 3
79.0542 313886.2 6
81.0335 207691.5 4
81.0699 1634701.9 33
83.0491 1661842.6 34
83.0854 91564.1 1
85.0285 75273 1
85.0647 284682 5
91.0541 440690.2 9
93.0699 1547877.1 32
95.0491 261403.2 5
95.0855 1685204 35
97.0648 11851745 246
99.044 1784244.9 37
101.0597 334510 6
103.0389 518872.7 10
105.0699 1535766.9 31
107.0491 314580.9 6
107.0855 1791513.6 37
109.0648 5809096 120
109.1012 630502.8 13
111.0441 335915.2 6
111.0804 684774.1 14
113.0597 243785 5
115.054 94420.9 1
117.0698 447323.6 9
119.0856 3630923.8 75
121.0648 48064580 999
123.0804 6311180 131
125.0598 608774.2 12
125.0961 89735.5 1
127.0753 266174.8 5
128.0618 68056.9 1
129.0698 630450.8 13
131.0855 2448496.5 50
133.0649 823555.1 17
133.1012 2067964.5 42
135.0804 5709914.5 118
135.1168 1261356 26
137.0597 294711 6
137.0962 1278363.9 26
139.0753 428587.5 8
141.0698 1079030.8 22
143.0856 3116647 64
145.0647 603607 12
145.1012 4872280 101
146.1091 65614.9 1
147.0804 3613813.5 75
147.1168 4979883.5 103
149.0962 2960103.5 61
149.1326 1176471.1 24
151.0753 986189.9 20
151.1115 344845.4 7
153.0697 102347.6 2
153.0912 522140.2 10
155.0855 1711157.6 35
157.0648 450375.2 9
157.1012 4724396.5 98
159.0805 2159175 44
159.1168 3598564 74
161.0961 3201250.5 66
161.1324 1144644 23
163.1117 4552795.5 94
165.0697 75720.9 1
165.091 534257.4 11
165.1274 358180.6 7
167.0856 677967.2 14
169.1012 4393245.5 91
171.0804 2018661.8 41
171.1168 3077152.5 63
172.1246 292114.1 6
173.0962 4165409.2 86
173.1326 1830388.2 38
175.1118 4418258.5 91
177.091 549622.8 11
177.1274 1062972.5 22
178.077 65943.6 1
179.0857 223533.4 4
179.1067 602654.7 12
181.1012 1454232.5 30
183.0805 193223.7 4
183.1169 2940455 61
185.0961 2642821 54
185.1325 2916580.2 60
187.1118 7479854.5 155
187.1481 608057.2 12
189.0909 209092.6 4
189.1274 2546652.8 52
191.1065 638898.8 13
191.1432 194410.1 4
193.1013 686280.3 14
193.1221 534673 11
195.1168 1987785.9 41
197.096 1004037.1 20
197.1325 1739336.5 36
199.1118 1905059.5 39
199.1481 995331.2 20
200.1199 56429.6 1
201.1274 3635043 75
203.1068 915723.8 19
203.1431 642872.4 13
205.1014 193933 4
205.1223 1405691.9 29
207.117 1677094.6 34
207.1379 957247.6 19
209.0965 440560.1 9
209.1325 4088232 84
211.112 1459236 30
211.1482 1835541.8 38
213.1275 3153197.2 65
213.1639 300729.5 6
215.1432 2459750.5 51
217.1018 65880.7 1
217.1222 588589.2 12
217.159 494308.5 10
219.1166 321105.4 6
219.1381 996911.8 20
221.096 107380.2 2
221.1326 1790653.4 37
222.1402 57964.3 1
223.1122 916435.7 19
223.1482 3260181.8 67
225.1275 4887231.5 101
225.1637 1514124.1 31
227.1431 3180975.8 66
227.1794 194163.4 4
229.1225 519003.4 10
229.1588 1593971.5 33
231.1165 198527.5 4
231.1381 2201285 45
233.1324 1008002.9 20
233.1535 193276.2 4
234.1405 60307 1
235.1117 369357.9 7
235.1484 787788.2 16
236.1557 49662.7 1
237.1273 842541.2 17
237.1639 705671.1 14
239.1431 5060594.5 105
239.1793 926013.6 19
241.1587 8670714 180
243.1382 1352432.1 28
243.1744 4047655 84
244.124 62047.4 1
245.1327 263972.7 5
245.1537 1071746.8 22
247.1482 901746.4 18
248.1558 201060.9 4
249.1279 681132.4 14
249.1638 4679427.5 97
250.134 59988.3 1
250.1715 192505.5 4
251.1431 4615239 95
251.1795 2849942 59
252.151 98160.9 2
253.1224 382829.9 7
253.1587 1859100.1 38
253.195 482567.3 10
255.1383 241555.9 5
255.1745 745136.2 15
257.1539 653749.9 13
258.1405 95089.7 1
259.1698 238037 4
261.1486 498836.8 10
261.1638 907941 18
262.1353 54135.7 1
263.1431 1380175.1 28
263.1793 1808683.4 37
265.1587 2409112.2 50
266.1665 442340.3 9
267.1744 18942558 393
268.1823 2219425 46
269.1538 1844291.8 38
269.19 14040211 291
271.1342 70748.6 1
271.1691 1069084.9 22
273.1638 1600503.4 33
276.1502 109026 2
279.1744 4314279.5 89
281.1539 2568970.8 53
281.19 7743491 160
283.1694 1230285 25
284.1771 80156.2 1
285.185 3228708 67
286.1926 228611.5 4
287.2006 2008598.9 41
291.1743 9020872 187
294.1615 197691.3 4
296.1776 49644.6 1
297.185 11154408 231
299.1644 605590.2 12
299.2007 2715036.5 56
301.1801 702806.6 14
309.185 25332600 526
312.1727 177614.5 3
315.1956 2873632.2 59
317.2121 420808.5 8
327.1956 28357458 589
345.2062 10581530 219
363.2168 38652756 803
//
