ACCESSION: MSBNK-Eawag-EQ320108
RECORD_TITLE: Hydrocortisone; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-016u-7900000000-3a770c3819f82ea45841
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0229 C4H3+ 1 51.0229 0.26
52.0307 C4H4+ 1 52.0308 -1.95
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.93
55.0179 C3H3O+ 1 55.0178 0.52
55.0543 C4H7+ 1 55.0542 0.42
57.0335 C3H5O+ 1 57.0335 -0.02
61.0075 C5H+ 1 61.0073 3.99
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.13
67.0542 C5H7+ 1 67.0542 0.05
67.9892 C3O2+ 1 67.9893 -0.45
69.0335 C4H5O+ 1 69.0335 0.13
69.0699 C5H9+ 1 69.0699 -0.1
74.015 C6H2+ 1 74.0151 -1.37
75.0229 C6H3+ 1 75.0229 0.05
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 0.24
79.0542 C6H7+ 1 79.0542 -0.08
80.0622 C6H8+ 1 80.0621 1.85
81.0335 C5H5O+ 1 81.0335 0.11
81.0699 C6H9+ 1 81.0699 0.16
82.0414 C5H6O+ 1 82.0413 0.66
83.0491 C5H7O+ 1 83.0491 -0.14
89.0386 C7H5+ 1 89.0386 0.04
90.0465 C7H6+ 1 90.0464 1.31
91.0543 C7H7+ 1 91.0542 0.59
92.0621 C7H8+ 1 92.0621 0.52
93.0699 C7H9+ 1 93.0699 0.68
94.0414 C6H6O+ 1 94.0413 0.47
95.0492 C6H7O+ 1 95.0491 0.41
97.0648 C6H9O+ 1 97.0648 0.4
101.0386 C8H5+ 1 101.0386 0.43
102.0465 C8H6+ 1 102.0464 0.57
103.0542 C8H7+ 1 103.0542 0.23
104.0621 C8H8+ 1 104.0621 0.46
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.6
106.0778 C8H10+ 1 106.0777 1.3
107.0491 C7H7O+ 1 107.0491 0.08
108.057 C7H8O+ 1 108.057 0.13
109.0648 C7H9O+ 1 109.0648 -0.1
114.0464 C9H6+ 1 114.0464 0.34
115.0543 C9H7+ 1 115.0542 0.46
116.0621 C9H8+ 1 116.0621 0.42
117.0699 C9H9+ 1 117.0699 0.37
118.078 C9H10+ 1 118.0777 2.53
119.0492 C8H7O+ 1 119.0491 0.66
119.0605 C7H7N2+ 1 119.0604 0.72
119.0856 C9H11+ 1 119.0855 0.61
120.0569 C8H8O+ 1 120.057 -0.22
121.0649 C8H9O+ 1 121.0648 0.98
126.0465 C10H6+ 1 126.0464 0.7
127.0542 C10H7+ 1 127.0542 0.18
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 -0.05
130.0777 C10H10+ 1 130.0777 -0.01
131.0492 C9H7O+ 1 131.0491 0.68
131.0856 C10H11+ 1 131.0855 0.86
132.057 C9H8O+ 1 132.057 0.56
133.0649 C9H9O+ 1 133.0648 0.82
139.0543 C11H7+ 1 139.0542 0.38
140.0621 C11H8+ 1 140.0621 0.42
141.0699 C11H9+ 1 141.0699 0.09
142.0778 C11H10+ 1 142.0777 0.69
143.0855 C11H11+ 1 143.0855 -0.05
144.0569 C10H8O+ 1 144.057 -0.25
145.0649 C10H9O+ 1 145.0648 0.47
147.0805 C10H11O+ 1 147.0804 0.74
150.0464 C12H6+ 1 150.0464 -0.08
151.0544 C12H7+ 1 151.0542 1.15
152.0621 C12H8+ 1 152.0621 0.58
153.0699 C12H9+ 1 153.0699 0.28
154.0778 C12H10+ 1 154.0777 0.31
155.0604 C10H7N2+ 1 155.0604 0.16
155.0855 C12H11+ 1 155.0855 -0.17
157.0648 C11H9O+ 1 157.0648 0.25
159.0808 C11H11O+ 1 159.0804 2.32
163.0543 C13H7+ 1 163.0542 0.51
164.062 C13H8+ 1 164.0621 -0.56
165.07 C13H9+ 1 165.0699 0.5
166.0777 C13H10+ 1 166.0777 -0.13
167.0856 C13H11+ 1 167.0855 0.26
168.0569 C12H8O+ 1 168.057 -0.45
169.0649 C12H9O+ 1 169.0648 0.64
169.1013 C13H13+ 1 169.1012 1.02
176.0622 C14H8+ 1 176.0621 0.9
177.0698 C14H9+ 1 177.0699 -0.38
178.0778 C14H10+ 1 178.0777 0.38
179.0605 C12H7N2+ 1 179.0604 0.59
179.0856 C14H11+ 1 179.0855 0.63
180.0934 C14H12+ 1 180.0934 0.05
181.0648 C13H9O+ 1 181.0648 0.16
181.1013 C14H13+ 1 181.1012 0.57
182.0728 C13H10O+ 1 182.0726 0.9
189.0699 C15H9+ 1 189.0699 0.02
190.0776 C15H10+ 1 190.0777 -0.54
191.0855 C15H11+ 1 191.0855 0.07
192.0934 C15H12+ 1 192.0934 0.25
195.0804 C14H11O+ 1 195.0804 -0.47
201.0699 C16H9+ 1 201.0699 0.12
202.0777 C16H10+ 1 202.0777 -0.06
203.0858 C16H11+ 1 203.0855 1.39
205.1019 C16H13+ 1 205.1012 3.67
213.0695 C17H9+ 1 213.0699 -1.53
215.0855 C17H11+ 1 215.0855 0.06
226.0775 C18H10+ 1 226.0777 -0.8
228.0938 C18H12+ 1 228.0934 1.79
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
50.0151 2476230.8 79
51.0229 2483948.2 79
52.0307 37978.6 1
53.0022 1098654.6 35
53.0386 6504994.5 207
53.9975 234405.5 7
55.0179 2428469.2 77
55.0543 2866386.2 91
57.0335 408749.3 13
61.0075 42651.3 1
62.015 158074.4 5
63.0229 1092443 34
65.0386 13778780 440
66.0464 815624.2 26
67.0542 3565718 113
67.9892 154566 4
69.0335 253699.8 8
69.0699 354178.6 11
74.015 76408.4 2
75.0229 256554.7 8
77.0385 7368942.5 235
78.0464 3476722.5 111
79.0542 11370157 363
80.0622 293273 9
81.0335 1061546.5 33
81.0699 1179355.9 37
82.0414 289209.1 9
83.0491 891511.3 28
89.0386 1484127.5 47
90.0465 91609.2 2
91.0543 31275846 999
92.0621 188729.5 6
93.0699 878459.9 28
94.0414 813586.8 25
95.0492 18024550 575
97.0648 582274.1 18
101.0386 90862.8 2
102.0465 2327009.8 74
103.0542 4970567 158
104.0621 803123.5 25
105.0448 8988975 287
105.0699 4210866 134
106.0778 61267 1
107.0491 1294426.5 41
108.057 176419.5 5
109.0648 368939.3 11
114.0464 79496.2 2
115.0543 24964856 797
116.0621 2393629.2 76
117.0699 2626614.5 83
118.078 55596.2 1
119.0492 236476.5 7
119.0605 42451.5 1
119.0856 342798.5 10
120.0569 53247.3 1
121.0649 495851.9 15
126.0465 804598.2 25
127.0542 1808994.8 57
128.0621 20256510 647
129.0699 4875264 155
130.0777 325299 10
131.0492 923214.8 29
131.0856 417326.5 13
132.057 196089.5 6
133.0649 398583.6 12
139.0543 756616.8 24
140.0621 79751.9 2
141.0699 7950143 253
142.0778 749829.8 23
143.0855 415999.6 13
144.0569 345488.5 11
145.0649 1846105.2 58
147.0805 633265.9 20
150.0464 147647.6 4
151.0544 196158.7 6
152.0621 7317047.5 233
153.0699 4579031.5 146
154.0778 822604.5 26
155.0604 2906716 92
155.0855 694971.6 22
157.0648 238399 7
159.0808 61449.8 1
163.0543 225973.2 7
164.062 429074.9 13
165.07 7904187 252
166.0777 777039.1 24
167.0856 748717.7 23
168.0569 212297.6 6
169.0649 772866.9 24
169.1013 67711.3 2
176.0622 496950.2 15
177.0698 597194.8 19
178.0778 2930427.8 93
179.0605 245266.4 7
179.0856 794232 25
180.0934 52648.5 1
181.0648 307279.3 9
181.1013 69536.3 2
182.0728 50520.7 1
189.0699 1376001.8 43
190.0776 497829.8 15
191.0855 546471.1 17
192.0934 150556.3 4
195.0804 52648.5 1
201.0699 52195.3 1
202.0777 769528.6 24
203.0858 248819.8 7
205.1019 50570.7 1
213.0695 43559.7 1
215.0855 152359 4
226.0775 63398.5 2
228.0938 49663.5 1
//
