ACCESSION: MSBNK-Eawag-EQ320106
RECORD_TITLE: Hydrocortisone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-054o-4900000000-fdbed869a0cadc21b64b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.32
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 1.48
55.0179 C3H3O+ 1 55.0178 0.16
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 -0.2
57.0699 C4H9+ 1 57.0699 1.28
63.0228 C5H3+ 1 63.0229 -2.8
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.78
67.0542 C5H7+ 1 67.0542 0.05
67.9893 C3O2+ 1 67.9893 0.87
69.0335 C4H5O+ 1 69.0335 -0.31
69.0699 C5H9+ 1 69.0699 0.19
71.0491 C4H7O+ 1 71.0491 -0.16
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.08
80.0622 C6H8+ 1 80.0621 1.48
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.16
82.0413 C5H6O+ 1 82.0413 -0.56
83.0491 C5H7O+ 1 83.0491 -0.26
90.0463 C7H6+ 1 90.0464 -1.68
91.0542 C7H7+ 1 91.0542 0.26
92.0621 C7H8+ 1 92.0621 0.52
93.0699 C7H9+ 1 93.0699 0.47
94.0414 C6H6O+ 1 94.0413 1
95.0492 C6H7O+ 1 95.0491 0.2
95.0855 C7H11+ 1 95.0855 0.03
96.0568 C6H8O+ 1 96.057 -1.52
97.0648 C6H9O+ 1 97.0648 0.5
99.0441 C5H7O2+ 1 99.0441 0.34
102.0465 C8H6+ 1 102.0464 0.77
103.0542 C8H7+ 1 103.0542 0.13
104.062 C8H8+ 1 104.0621 -0.02
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.41
106.0777 C8H10+ 1 106.0777 0.17
107.0492 C7H7O+ 1 107.0491 0.18
107.0855 C8H11+ 1 107.0855 0.03
108.057 C7H8O+ 1 108.057 0.22
109.0648 C7H9O+ 1 109.0648 0.45
109.101 C8H13+ 1 109.1012 -1.8
110.0729 C7H10O+ 1 110.0726 2.3
111.0441 C6H7O2+ 1 111.0441 0.13
111.0805 C7H11O+ 1 111.0804 0.35
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.42
117.0699 C9H9+ 1 117.0699 0.2
118.0778 C9H10+ 1 118.0777 0.92
119.0856 C9H11+ 1 119.0855 0.53
120.057 C8H8O+ 1 120.057 0.53
121.0648 C8H9O+ 1 121.0648 0.24
123.0804 C8H11O+ 1 123.0804 -0.01
125.0598 C7H9O2+ 1 125.0597 0.59
127.0542 C10H7+ 1 127.0542 -0.21
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 -0.05
130.0778 C10H10+ 1 130.0777 0.45
131.0492 C9H7O+ 1 131.0491 0.75
131.0856 C10H11+ 1 131.0855 0.33
132.057 C9H8O+ 1 132.057 0.18
132.0934 C10H12+ 1 132.0934 0.29
133.0649 C9H9O+ 1 133.0648 0.82
133.1012 C10H13+ 1 133.1012 0.02
134.0728 C9H10O+ 1 134.0726 1.37
135.0805 C9H11O+ 1 135.0804 0.36
135.1169 C10H15+ 1 135.1168 0.32
137.0597 C8H9O2+ 1 137.0597 0.03
137.0961 C9H13O+ 1 137.0961 -0.23
139.0536 C11H7+ 1 139.0542 -4.22
141.0699 C11H9+ 1 141.0699 0.02
142.0778 C11H10+ 1 142.0777 0.69
143.0856 C11H11+ 1 143.0855 0.51
144.057 C10H8O+ 1 144.057 0.23
144.0934 C11H12+ 1 144.0934 0.47
145.0649 C10H9O+ 1 145.0648 0.4
145.1012 C11H13+ 1 145.1012 0.23
146.0727 C10H10O+ 1 146.0726 0.37
146.109 C11H14+ 1 146.109 -0.08
147.0804 C10H11O+ 1 147.0804 -0.08
147.1168 C11H15+ 1 147.1168 -0.18
148.0883 C10H12O+ 1 148.0883 -0.04
149.0963 C10H13O+ 1 149.0961 1.2
152.062 C12H8+ 1 152.0621 -0.01
153.0699 C12H9+ 1 153.0699 0.28
154.0777 C12H10+ 1 154.0777 0.18
155.0605 C10H7N2+ 1 155.0604 0.49
155.0855 C12H11+ 1 155.0855 -0.04
156.0934 C12H12+ 1 156.0934 0.44
157.0648 C11H9O+ 1 157.0648 0.25
157.1012 C12H13+ 1 157.1012 0.47
158.0727 C11H10O+ 1 158.0726 0.34
158.1091 C12H14+ 1 158.109 0.87
159.0805 C11H11O+ 1 159.0804 0.12
159.1169 C12H15+ 1 159.1168 0.46
160.0884 C11H12O+ 1 160.0883 0.9
161.0961 C11H13O+ 1 161.0961 0.36
163.1118 C11H15O+ 1 163.1117 0.3
165.0699 C13H9+ 1 165.0699 0.38
166.0778 C13H10+ 1 166.0777 0.41
167.0856 C13H11+ 1 167.0855 0.38
168.0934 C13H12+ 1 168.0934 0.29
169.0648 C12H9O+ 1 169.0648 -0.19
169.0762 C11H9N2+ 1 169.076 0.92
169.1012 C13H13+ 1 169.1012 0.43
170.0727 C12H10O+ 1 170.0726 0.55
170.1091 C13H14+ 1 170.109 0.87
171.0804 C12H11O+ 1 171.0804 -0.18
171.1168 C13H15+ 1 171.1168 0.08
172.0884 C12H12O+ 1 172.0883 0.72
172.1248 C13H16+ 1 172.1247 0.69
173.0962 C12H13O+ 1 173.0961 0.63
173.1327 C13H17+ 1 173.1325 1.23
174.104 C12H14O+ 1 174.1039 0.48
175.1117 C12H15O+ 1 175.1117 -0.18
178.0778 C14H10+ 1 178.0777 0.55
179.0856 C14H11+ 1 179.0855 0.3
180.0934 C14H12+ 1 180.0934 0.21
181.065 C13H9O+ 1 181.0648 0.99
181.1012 C14H13+ 1 181.1012 0.07
182.0727 C13H10O+ 1 182.0726 0.35
182.1091 C14H14+ 1 182.109 0.54
183.0804 C13H11O+ 1 183.0804 -0.17
183.117 C14H15+ 1 183.1168 0.78
184.0881 C13H12O+ 1 184.0883 -0.96
184.1246 C14H16+ 1 184.1247 -0.06
185.0963 C13H13O+ 1 185.0961 1.07
185.1325 C14H17+ 1 185.1325 0.18
186.1039 C13H14O+ 1 186.1039 0.18
186.1403 C14H18+ 1 186.1403 0.04
187.1119 C13H15O+ 1 187.1117 0.74
189.0699 C15H9+ 1 189.0699 0.02
189.1276 C13H17O+ 1 189.1274 0.89
190.0777 C15H10+ 1 190.0777 -0.11
191.0855 C15H11+ 1 191.0855 -0.24
192.0933 C15H12+ 1 192.0934 -0.32
193.1013 C15H13+ 1 193.1012 0.74
194.0727 C14H10O+ 1 194.0726 0.64
194.1091 C15H14+ 1 194.109 0.76
195.0805 C14H11O+ 1 195.0804 0.4
195.117 C15H15+ 1 195.1168 0.84
196.0882 C14H12O+ 1 196.0883 -0.19
196.1247 C15H16+ 1 196.1247 0.4
197.096 C14H13O+ 1 197.0961 -0.26
197.1323 C15H17+ 1 197.1325 -0.69
198.104 C14H14O+ 1 198.1039 0.32
199.1118 C14H15O+ 1 199.1117 0.09
199.1485 C15H19+ 1 199.1481 2.07
200.1194 C14H16O+ 1 200.1196 -0.73
202.0777 C16H10+ 1 202.0777 0.19
203.0855 C16H11+ 1 203.0855 -0.03
204.0933 C16H12+ 1 204.0934 -0.3
205.1015 C16H13+ 1 205.1012 1.38
206.1092 C16H14+ 1 206.109 0.91
207.0805 C15H11O+ 1 207.0804 0.09
207.1167 C16H15+ 1 207.1168 -0.52
208.0878 C15H12O+ 1 208.0883 -2.29
208.1248 C16H16+ 1 208.1247 0.66
209.0961 C15H13O+ 1 209.0961 -0.05
209.133 C16H17+ 1 209.1325 2.36
210.1042 C15H14O+ 1 210.1039 1.11
210.14 C16H18+ 1 210.1403 -1.34
211.1118 C15H15O+ 1 211.1117 0.42
211.148 C16H19+ 1 211.1481 -0.79
212.1197 C15H16O+ 1 212.1196 0.72
213.1272 C15H17O+ 1 213.1274 -0.99
215.0855 C17H11+ 1 215.0855 -0.08
216.0933 C17H12+ 1 216.0934 -0.24
217.1012 C17H13+ 1 217.1012 0.2
218.109 C17H14+ 1 218.109 -0.05
219.0805 C16H11O+ 1 219.0804 0.31
219.1169 C17H15+ 1 219.1168 0.29
220.1246 C17H16+ 1 220.1247 -0.33
221.0959 C16H13O+ 1 221.0961 -1
221.1324 C17H17+ 1 221.1325 -0.21
222.1039 C16H14O+ 1 222.1039 -0.21
223.1116 C16H15O+ 1 223.1117 -0.77
223.1477 C17H19+ 1 223.1481 -1.82
225.1277 C16H17O+ 1 225.1274 1.24
225.1637 C17H21+ 1 225.1638 -0.39
226.1352 C16H18O+ 1 226.1352 0.06
227.143 C16H19O+ 1 227.143 -0.18
228.0935 C18H12+ 1 228.0934 0.65
228.1508 C16H20O+ 1 228.1509 -0.12
229.1012 C18H13+ 1 229.1012 0.06
231.1168 C18H15+ 1 231.1168 -0.16
233.097 C17H13O+ 1 233.0961 3.85
233.1325 C18H17+ 1 233.1325 0.14
235.1482 C18H19+ 1 235.1481 0.14
237.1271 C17H17O+ 1 237.1274 -1.4
239.1431 C17H19O+ 1 239.143 0.16
241.1586 C17H21O+ 1 241.1587 -0.38
251.1438 C18H19O+ 1 251.143 3.06
253.1589 C18H21O+ 1 253.1587 0.7
PK$NUM_PEAK: 198
PK$PEAK: m/z int. rel.int.
50.0151 288192.5 8
51.0229 235025.5 6
53.0022 344232.8 9
53.0386 2987209 85
53.9975 44638.8 1
55.0179 3199945.8 91
55.0542 4826365 138
57.0335 644484.3 18
57.0699 67675.2 1
63.0228 58825.4 1
65.0386 2580080.2 74
66.0464 95433.3 2
67.0542 8681185 249
67.9893 58014.6 1
69.0335 1328259.8 38
69.0699 1754378.4 50
71.0491 572366.6 16
77.0385 3278570 94
78.0464 378521.6 10
79.0542 16442458 471
80.0622 97409.3 2
81.0335 1027143 29
81.0699 7399693.5 212
82.0413 69112.7 1
83.0491 3915358.8 112
90.0463 70333.2 2
91.0542 34810204 999
92.0621 226867.1 6
93.0699 10428628 299
94.0414 471760.5 13
95.0492 9748045 279
95.0855 3163623.8 90
96.0568 45667.6 1
97.0648 9672392 277
99.0441 498285.4 14
102.0465 186739.7 5
103.0542 4342418.5 124
104.062 809044.6 23
105.0448 4368287.5 125
105.0699 24452728 701
106.0777 94559.7 2
107.0492 2672883.2 76
107.0855 2683665 77
108.057 447356.9 12
109.0648 6145179 176
109.101 328577.6 9
110.0729 47668.7 1
111.0441 172654.1 4
111.0805 149876.5 4
115.0543 7615962 218
116.0621 2339329.5 67
117.0699 9703381 278
118.0778 462597.3 13
119.0856 9244608 265
120.057 78233.2 2
121.0648 20602104 591
123.0804 4425348.5 127
125.0598 74434 2
127.0542 346765.3 9
128.0621 12616909 362
129.0699 11528856 330
130.0778 4035190.5 115
131.0492 605436.4 17
131.0856 7516112 215
132.057 640823.6 18
132.0934 217774.3 6
133.0649 1306745.5 37
133.1012 1574369.8 45
134.0728 205660.1 5
135.0805 786944.8 22
135.1169 77057.3 2
137.0597 79364.7 2
137.0961 107754.9 3
139.0536 42874.1 1
141.0699 8221305 235
142.0778 6784540 194
143.0856 5876203.5 168
144.057 766134.7 21
144.0934 1142181.4 32
145.0649 2173214.8 62
145.1012 3913723.5 112
146.0727 811411.1 23
146.109 182853.2 5
147.0804 1459484.5 41
147.1168 1409176.9 40
148.0883 1309788.9 37
149.0963 228213.2 6
152.062 1241482.9 35
153.0699 4656475.5 133
154.0777 3343572.5 95
155.0605 1389091.5 39
155.0855 5321567 152
156.0934 1767367.8 50
157.0648 764717.1 21
157.1012 2445561.5 70
158.0727 1045521 30
158.1091 234865.6 6
159.0805 1486500 42
159.1169 772047.1 22
160.0884 209662.9 6
161.0961 662909.2 19
163.1118 810325.3 23
165.0699 4432488 127
166.0778 1903866 54
167.0856 3636580.5 104
168.0934 1457513 41
169.0648 641063.8 18
169.0762 187474.4 5
169.1012 2565705.5 73
170.0727 258910.9 7
170.1091 445725.2 12
171.0804 615966.1 17
171.1168 1063340.6 30
172.0884 101305.4 2
172.1248 281339.2 8
173.0962 459360 13
173.1327 100077.8 2
174.104 595355.7 17
175.1117 181454.6 5
178.0778 2093243.5 60
179.0856 2863131.5 82
180.0934 1198871 34
181.065 360544.2 10
181.1012 2391999.2 68
182.0727 202624.5 5
182.1091 684193.6 19
183.0804 569728.7 16
183.117 1359807.4 39
184.0881 257247.9 7
184.1246 199837.4 5
185.0963 485149.8 13
185.1325 312103.5 8
186.1039 85118.2 2
186.1403 57378.7 1
187.1119 92299.2 2
189.0699 177304.7 5
189.1276 75536.9 2
190.0777 329005.3 9
191.0855 1413469.4 40
192.0933 1319360.9 37
193.1013 1813400 52
194.0727 87124.1 2
194.1091 722912.6 20
195.0805 489925.2 14
195.117 1191422.5 34
196.0882 273357.7 7
196.1247 230427.8 6
197.096 501922.8 14
197.1323 476930.7 13
198.104 187735.9 5
199.1118 258734.5 7
199.1485 103484.8 2
200.1194 101658.1 2
202.0777 407191.9 11
203.0855 501118.8 14
204.0933 403026.3 11
205.1015 818821.9 23
206.1092 353981.1 10
207.0805 223043 6
207.1167 525129.9 15
208.0878 47065.6 1
208.1248 94272 2
209.0961 329030.6 9
209.133 323576.1 9
210.1042 210612.5 6
210.14 95444.4 2
211.1118 526932.4 15
211.148 220688.2 6
212.1197 101954.7 2
213.1272 399860.6 11
215.0855 194238.4 5
216.0933 203049.8 5
217.1012 277291.3 7
218.109 200584.7 5
219.0805 70629.9 2
219.1169 411406.7 11
220.1246 158410.3 4
221.0959 102541 2
221.1324 100037.2 2
222.1039 56075.3 1
223.1116 196657.8 5
223.1477 68857.4 1
225.1277 318305.1 9
225.1637 43346.6 1
226.1352 180299 5
227.143 389199.5 11
228.0935 105995.9 3
228.1508 206577.4 5
229.1012 97169.4 2
231.1168 81769.6 2
233.097 59649.4 1
233.1325 247292.7 7
235.1482 66147.9 1
237.1271 190335.8 5
239.1431 228600.7 6
241.1586 63963 1
251.1438 68284.5 1
253.1589 633103.8 18
//
