ACCESSION: MSBNK-NaToxAq-NA000018
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Cortisone
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O5
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
53-06-5
CH$LINK: CHEBI
16962
CH$LINK: KEGG
C00762
CH$LINK: LIPIDMAPS
LMST02030090
CH$LINK: PUBCHEM
CID:222786
CH$LINK: INCHIKEY
MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
193441
CH$LINK: COMPTOX
DTXSID5022857
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 110 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2013
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-054o-4900000000-10c3e5c9c20a926e2130
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -4.98
67.054 C5H7+ 1 67.0542 -3.23
69.0333 C4H5O+ 1 69.0335 -3.24
69.0696 C5H9+ 1 69.0699 -3.69
77.0384 C6H5+ 1 77.0386 -1.75
79.0541 C6H7+ 1 79.0542 -1.26
81.0333 C5H5O+ 1 81.0335 -2.4
81.0698 C6H9+ 1 81.0699 -1.09
83.0491 C5H7O+ 1 83.0491 -0.93
91.0542 C7H7+ 1 91.0542 -0.4
92.0622 C7H8+ 1 92.0621 1.8
93.0699 C7H9+ 1 93.0699 -0.14
94.0412 C6H6O+ 1 94.0413 -1.23
95.0491 C6H7O+ 1 95.0491 -0.71
95.0855 C7H11+ 1 95.0855 -0.15
97.0648 C6H9O+ 1 97.0648 -0.25
103.0542 C8H7+ 1 103.0542 -0.08
104.062 C8H8+ 1 104.0621 -0.74
105.0447 C6H5N2+ 1 105.0447 -0.11
105.0698 C8H9+ 1 105.0699 -0.38
106.0732 C3H10N2O2+ 1 106.0737 -4.9
106.0778 C8H10+ 1 106.0777 0.62
107.0491 C7H7O+ 1 107.0491 -0.32
107.0855 C8H11+ 1 107.0855 -0.68
108.0568 C7H8O+ 1 108.057 -1.6
109.0648 C7H9O+ 1 109.0648 0.08
115.0541 C9H7+ 1 115.0542 -0.69
116.062 C9H8+ 1 116.0621 -0.44
117.0698 C9H9+ 1 117.0699 -0.78
119.0493 C8H7O+ 1 119.0491 1.69
119.0603 C7H7N2+ 1 119.0604 -0.64
119.0854 C9H11+ 1 119.0855 -0.75
121.0647 C8H9O+ 1 121.0648 -0.71
121.1012 C9H13+ 1 121.1012 0.35
123.0803 C8H11O+ 1 123.0804 -0.95
128.062 C10H8+ 1 128.0621 -0.75
129.0697 C10H9+ 1 129.0699 -1.35
130.0776 C10H10+ 1 130.0777 -1.01
131.0491 C9H7O+ 1 131.0491 -0.37
131.0853 C10H11+ 1 131.0855 -1.36
132.0569 C9H8O+ 1 132.057 -0.26
133.0646 C9H9O+ 1 133.0648 -1.19
133.1012 C10H13+ 1 133.1012 -0.11
134.0722 C9H10O+ 1 134.0726 -2.79
135.0804 C9H11O+ 1 135.0804 -0.2
141.0697 C11H9+ 1 141.0699 -1.43
142.0775 C11H10+ 1 142.0777 -1.64
143.0853 C11H11+ 1 143.0855 -1.42
144.0565 C10H8O+ 1 144.057 -3.47
145.0645 C10H9O+ 1 145.0648 -1.98
145.101 C11H13+ 1 145.1012 -1.3
146.0721 C10H10O+ 1 146.0726 -3.32
147.0802 C10H11O+ 1 147.0804 -1.34
148.0881 C10H12O+ 1 148.0883 -1.14
152.0617 C12H8+ 1 152.0621 -2.27
153.0697 C12H9+ 1 153.0699 -1.05
154.0776 C12H10+ 1 154.0777 -0.84
155.0602 C10H7N2+ 1 155.0604 -1.28
155.0853 C12H11+ 1 155.0855 -1.61
156.0933 C12H12+ 1 156.0934 -0.33
157.0644 C11H9O+ 1 157.0648 -2.59
157.1011 C12H13+ 1 157.1012 -0.22
158.0724 C11H10O+ 1 158.0726 -1.31
159.0803 C11H11O+ 1 159.0804 -0.62
161.0957 C11H13O+ 1 161.0961 -2.69
163.1117 C11H15O+ 1 163.1117 -0.32
165.0697 C13H9+ 1 165.0699 -0.95
166.0776 C13H10+ 1 166.0777 -0.68
167.0852 C13H11+ 1 167.0855 -1.87
168.093 C13H12+ 1 168.0934 -1.96
169.0648 C12H9O+ 1 169.0648 0.08
169.1011 C13H13+ 1 169.1012 -0.33
170.1089 C13H14+ 1 170.109 -0.88
171.0805 C12H11O+ 1 171.0804 0.51
171.1169 C13H15+ 1 171.1168 0.37
173.096 C12H13O+ 1 173.0961 -0.48
174.1036 C12H14O+ 1 174.1039 -1.98
178.0774 C14H10+ 1 178.0777 -1.86
179.0853 C14H11+ 1 179.0855 -1.09
180.0932 C14H12+ 1 180.0934 -0.66
181.1012 C14H13+ 1 181.1012 0.1
182.0718 C13H10O+ 1 182.0726 -4.71
182.1091 C14H14+ 1 182.109 0.68
183.0802 C13H11O+ 1 183.0804 -1.11
183.1165 C14H15+ 1 183.1168 -1.74
185.1322 C14H17+ 1 185.1325 -1.63
187.1113 C13H15O+ 1 187.1117 -2.13
190.0778 C15H10+ 1 190.0777 0.68
191.0854 C15H11+ 1 191.0855 -0.44
192.0931 C15H12+ 1 192.0934 -1.37
193.1008 C15H13+ 1 193.1012 -1.99
195.0803 C14H11O+ 1 195.0804 -0.88
195.1164 C15H15+ 1 195.1168 -2.1
197.1331 C15H17+ 1 197.1325 3.21
202.0778 C16H10+ 1 202.0777 0.31
203.0855 C16H11+ 1 203.0855 -0.13
205.1007 C16H13+ 1 205.1012 -2.26
207.1169 C16H15+ 1 207.1168 0.35
209.0963 C15H13O+ 1 209.0961 0.84
211.1115 C15H15O+ 1 211.1117 -1.34
225.1269 C16H17O+ 1 225.1274 -2.13
227.1432 C16H19O+ 1 227.143 0.87
243.1379 C16H19O2+ 1 243.138 -0.27
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
65.0383 8815.5 29
67.054 57149.7 194
69.0333 7394.1 25
69.0696 21936.9 74
77.0384 58688.8 199
79.0541 146934.2 498
81.0333 5009.6 17
81.0698 78182.1 265
83.0491 74177 251
91.0542 294271.6 999
92.0622 4598.9 15
93.0699 144738.6 491
94.0412 4178.4 14
95.0491 29732.9 100
95.0855 27902.8 94
97.0648 99964.4 339
103.0542 36109.4 122
104.062 11072.6 37
105.0447 84986.7 288
105.0698 234990.3 797
106.0732 4809.1 16
106.0778 4282 14
107.0491 50168.5 170
107.0855 54799.2 186
108.0568 4546.5 15
109.0648 20853.3 70
115.0541 64163.9 217
116.062 26207.6 88
117.0698 80929.2 274
119.0493 6468.4 21
119.0603 13120.4 44
119.0854 68039.9 230
121.0647 124827 423
121.1012 7047.8 23
123.0803 11710.1 39
128.062 75446.5 256
129.0697 80126 272
130.0776 50333.8 170
131.0491 7856.9 26
131.0853 44373.3 150
132.0569 9214.4 31
133.0646 50405.7 171
133.1012 9760.5 33
134.0722 4721.2 16
135.0804 12215.4 41
141.0697 41488.3 140
142.0775 35789 121
143.0853 38084.3 129
144.0565 7281.6 24
145.0645 14469.2 49
145.101 31150.7 105
146.0721 8284.1 28
147.0802 61567.7 209
148.0881 116382.9 395
152.0617 9901.6 33
153.0697 23013.5 78
154.0776 12961.5 44
155.0602 15953.7 54
155.0853 33772.6 114
156.0933 10281.6 34
157.0644 7772.5 26
157.1011 12090.6 41
158.0724 7531.5 25
159.0803 14378.8 48
161.0957 8101.5 27
163.1117 20622.3 70
165.0697 38436.8 130
166.0776 16267.9 55
167.0852 27184.2 92
168.093 10071.6 34
169.0648 3008.7 10
169.1011 17532.3 59
170.1089 3523.2 11
171.0805 5668.8 19
171.1169 7680.5 26
173.096 9646.8 32
174.1036 16373.1 55
178.0774 13747.1 46
179.0853 20193.5 68
180.0932 7331.1 24
181.1012 14589.6 49
182.0718 3152.6 10
182.1091 6707.4 22
183.0802 8832.2 29
183.1165 7212.3 24
185.1322 4246.9 14
187.1113 4728.5 16
190.0778 4375.1 14
191.0854 12213 41
192.0931 5934.9 20
193.1008 8531.6 28
195.0803 4638.8 15
195.1164 5254.8 17
197.1331 3373 11
202.0778 3860.9 13
203.0855 5340.3 18
205.1007 4607.4 15
207.1169 2841 9
209.0963 5272.6 17
211.1115 7908.2 26
225.1269 9236.3 31
227.1432 3284.9 11
243.1379 15143 51
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