ACCESSION: MSBNK-Eawag-EQ320107
RECORD_TITLE: Hydrocortisone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-002f-7900000000-dac7b2c5b3f8e8b85086
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 -0.91
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 1.11
55.0179 C3H3O+ 1 55.0178 0.34
55.0543 C4H7+ 1 55.0542 0.61
57.0335 C3H5O+ 1 57.0335 0.15
63.0228 C5H3+ 1 63.0229 -2.32
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0542 C5H7+ 1 67.0542 0.05
67.9893 C3O2+ 1 67.9893 -0.16
68.9971 C3HO2+ 1 68.9971 -0.23
69.0335 C4H5O+ 1 69.0335 0.71
69.0699 C5H9+ 1 69.0699 0.19
71.0491 C4H7O+ 1 71.0491 -0.16
75.0228 C6H3+ 1 75.0229 -1.69
76.0305 C6H4+ 1 76.0308 -3.44
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 0.24
79.0542 C6H7+ 1 79.0542 -0.08
80.062 C6H8+ 1 80.0621 -1.15
81.0336 C5H5O+ 1 81.0335 0.73
81.0699 C6H9+ 1 81.0699 0.16
82.0414 C5H6O+ 1 82.0413 1.51
83.0491 C5H7O+ 1 83.0491 -0.14
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 -0.24
91.0543 C7H7+ 1 91.0542 0.48
92.0621 C7H8+ 1 92.0621 0.63
93.0699 C7H9+ 1 93.0699 0.57
94.0414 C6H6O+ 1 94.0413 0.57
95.0492 C6H7O+ 1 95.0491 0.41
95.0855 C7H11+ 1 95.0855 0.24
96.0567 C6H8O+ 1 96.057 -2.46
97.0648 C6H9O+ 1 97.0648 0.5
99.044 C5H7O2+ 1 99.0441 -0.06
102.0465 C8H6+ 1 102.0464 0.57
103.0542 C8H7+ 1 103.0542 0.23
104.062 C8H8+ 1 104.0621 -0.11
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.64
107.0854 C8H11+ 1 107.0855 -0.72
108.057 C7H8O+ 1 108.057 -0.06
109.0648 C7H9O+ 1 109.0648 0.26
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.33
117.0699 C9H9+ 1 117.0699 0.2
118.0776 C9H10+ 1 118.0777 -0.61
119.0493 C8H7O+ 1 119.0491 1.08
119.0605 C7H7N2+ 1 119.0604 0.72
119.0856 C9H11+ 1 119.0855 0.61
120.0569 C8H8O+ 1 120.057 -0.64
121.0649 C8H9O+ 1 121.0648 0.57
123.0804 C8H11O+ 1 123.0804 0.07
126.0466 C10H6+ 1 126.0464 1.42
127.0543 C10H7+ 1 127.0542 0.26
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.1
130.0778 C10H10+ 1 130.0777 0.6
131.0491 C9H7O+ 1 131.0491 0.07
131.0856 C10H11+ 1 131.0855 0.33
132.0571 C9H8O+ 1 132.057 1.01
132.0936 C10H12+ 1 132.0934 2.11
133.0648 C9H9O+ 1 133.0648 -0.09
133.1012 C10H13+ 1 133.1012 0.02
135.0805 C9H11O+ 1 135.0804 0.51
139.0542 C11H7+ 1 139.0542 0.1
140.0621 C11H8+ 1 140.0621 0.42
141.0699 C11H9+ 1 141.0699 0.09
142.0778 C11H10+ 1 142.0777 0.55
143.0856 C11H11+ 1 143.0855 0.37
144.0571 C10H8O+ 1 144.057 0.65
144.0933 C11H12+ 1 144.0934 -0.15
145.0648 C10H9O+ 1 145.0648 0.27
145.1014 C11H13+ 1 145.1012 1.61
146.0726 C10H10O+ 1 146.0726 0.16
147.0805 C10H11O+ 1 147.0804 0.19
148.0883 C10H12O+ 1 148.0883 0.02
151.0543 C12H7+ 1 151.0542 0.62
152.0621 C12H8+ 1 152.0621 0.45
153.0699 C12H9+ 1 153.0699 0.28
154.0778 C12H10+ 1 154.0777 0.31
155.0604 C10H7N2+ 1 155.0604 -0.03
155.0856 C12H11+ 1 155.0855 0.21
156.0935 C12H12+ 1 156.0934 0.76
157.0649 C11H9O+ 1 157.0648 0.56
157.1013 C12H13+ 1 157.1012 0.97
158.0727 C11H10O+ 1 158.0726 0.34
159.0804 C11H11O+ 1 159.0804 -0.07
161.0957 C11H13O+ 1 161.0961 -2.31
164.0621 C13H8+ 1 164.0621 0.36
165.07 C13H9+ 1 165.0699 0.5
166.0778 C13H10+ 1 166.0777 0.59
167.0856 C13H11+ 1 167.0855 0.26
168.0569 C12H8O+ 1 168.057 -0.22
168.0935 C13H12+ 1 168.0934 0.64
169.065 C12H9O+ 1 169.0648 1
169.0761 C11H9N2+ 1 169.076 0.33
169.101 C13H13+ 1 169.1012 -1.05
170.0727 C12H10O+ 1 170.0726 0.49
170.1087 C13H14+ 1 170.109 -2.01
171.0804 C12H11O+ 1 171.0804 -0.18
171.1167 C13H15+ 1 171.1168 -0.51
173.0961 C12H13O+ 1 173.0961 -0.07
174.1038 C12H14O+ 1 174.1039 -0.44
176.0618 C14H8+ 1 176.0621 -1.26
177.07 C14H9+ 1 177.0699 0.41
178.0777 C14H10+ 1 178.0777 0.1
179.0856 C14H11+ 1 179.0855 0.41
180.0935 C14H12+ 1 180.0934 1.1
181.0649 C13H9O+ 1 181.0648 0.71
181.1012 C14H13+ 1 181.1012 0.18
182.0726 C13H10O+ 1 182.0726 0.07
182.1088 C14H14+ 1 182.109 -1.16
183.0806 C13H11O+ 1 183.0804 1.03
183.1167 C14H15+ 1 183.1168 -0.47
189.07 C15H9+ 1 189.0699 0.65
190.0778 C15H10+ 1 190.0777 0.25
191.0856 C15H11+ 1 191.0855 0.12
192.0934 C15H12+ 1 192.0934 0.25
193.1012 C15H13+ 1 193.1012 0.02
194.0728 C14H10O+ 1 194.0726 1.2
195.0804 C14H11O+ 1 195.0804 -0.06
195.117 C15H15+ 1 195.1168 0.68
197.0963 C14H13O+ 1 197.0961 0.91
202.0777 C16H10+ 1 202.0777 0.04
203.0854 C16H11+ 1 203.0855 -0.62
204.0935 C16H12+ 1 204.0934 0.78
205.1013 C16H13+ 1 205.1012 0.75
207.0808 C15H11O+ 1 207.0804 1.59
209.1325 C16H17+ 1 209.1325 0.16
211.112 C15H15O+ 1 211.1117 0.99
215.0857 C17H11+ 1 215.0855 0.81
217.1009 C17H13+ 1 217.1012 -1.14
226.078 C18H10+ 1 226.0777 1.5
237.1276 C17H17O+ 1 237.1274 1.05
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
50.0151 1006272.4 23
51.0229 859684.2 20
53.0022 845802 19
53.0386 6413832.5 151
53.9975 156139.7 3
55.0179 3518109 83
55.0543 4550650 107
57.0335 695471.5 16
63.0228 335868.4 7
65.0386 8225695.5 194
66.0464 424027.9 10
67.0542 7153219 168
67.9893 76536.5 1
68.9971 72994.1 1
69.0335 518885.1 12
69.0699 903228.1 21
71.0491 94172 2
75.0228 96317.4 2
76.0305 52628.3 1
77.0385 6431225.5 151
78.0464 1620004.6 38
79.0542 18284472 431
80.062 324925.9 7
81.0336 1072481.8 25
81.0699 3741679.5 88
82.0414 156998.5 3
83.0491 2374473.2 56
89.0386 328924.9 7
90.0464 80522.4 1
91.0543 42336432 999
92.0621 353444.5 8
93.0699 3783506.2 89
94.0414 778498.2 18
95.0492 17806710 420
95.0855 995817.6 23
96.0567 64042.3 1
97.0648 3340204.2 78
99.044 195877.5 4
102.0465 611643.2 14
103.0542 6521800.5 153
104.062 1216039 28
105.0448 9311377 219
105.0699 13350138 315
107.0492 2105504.2 49
107.0854 497372 11
108.057 349087.6 8
109.0648 1636973.5 38
115.0543 17485534 412
116.0621 3885531.5 91
117.0699 6081201 143
118.0776 146780.5 3
119.0493 157510.7 3
119.0605 185014.5 4
119.0856 2787407.5 65
120.0569 88411 2
121.0649 3917543.5 92
123.0804 601434.6 14
126.0466 197191.9 4
127.0543 1247824.4 29
128.0621 20015020 472
129.0699 10261929 242
130.0778 1853254.5 43
131.0491 1136463.2 26
131.0856 2249395 53
132.0571 371715.8 8
132.0936 59902.2 1
133.0648 982033.2 23
133.1012 163975.3 3
135.0805 90884 2
139.0542 249855.6 5
140.0621 197710.2 4
141.0699 10640970 251
142.0778 2906035.5 68
143.0856 1627807.2 38
144.0571 615843.7 14
144.0933 239194.8 5
145.0648 2215617.2 52
145.1014 460563 10
146.0726 219614.1 5
147.0805 1194209.5 28
148.0883 621408.9 14
151.0543 47450.6 1
152.0621 4275126 100
153.0699 6583363.5 155
154.0778 1881856.4 44
155.0604 2758215.5 65
155.0856 2433522.5 57
156.0935 402638.6 9
157.0649 696828.9 16
157.1013 273920.5 6
158.0727 198079.4 4
159.0804 458300 10
161.0957 61851.8 1
164.0621 63417.1 1
165.07 8072141.5 190
166.0778 1546895 36
167.0856 2602426.2 61
168.0569 100227.5 2
168.0935 575962.6 13
169.065 579477.7 13
169.0761 43539.1 1
169.101 503760.8 11
170.0727 60837.1 1
170.1087 76127.9 1
171.0804 152586.6 3
171.1167 89500.9 2
173.0961 95613.5 2
174.1038 73196.4 1
176.0618 65605.5 1
177.07 231724.9 5
178.0777 3861775 91
179.0856 2140757.5 50
180.0935 365306.4 8
181.0649 520371.1 12
181.1012 719916.5 16
182.0726 91011.2 2
182.1088 56061.2 1
183.0806 216213.6 5
183.1167 258699.9 6
189.07 701861.8 16
190.0778 725107.2 17
191.0856 1431314.9 33
192.0934 479522.1 11
193.1012 630879.7 14
194.0728 91860.6 2
195.0804 172676.5 4
195.117 76317.9 1
197.0963 86962.4 2
202.0777 653580.4 15
203.0854 544371.2 12
204.0935 176827.8 4
205.1013 268408.5 6
207.0808 51072.6 1
209.1325 46022.7 1
211.112 83915.7 1
215.0857 212387.9 5
217.1009 62359 1
226.078 48439.7 1
237.1276 50255.8 1
//
