ACCESSION: MSBNK-Eawag-EA261211
RECORD_TITLE: Dexamethasone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2612
CH$NAME: Dexamethasone
CH$NAME: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29FO5
CH$EXACT_MASS: 392.1999
CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C
CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS
50-02-2
CH$LINK: CHEBI
41879
CH$LINK: KEGG
D00292
CH$LINK: PUBCHEM
CID:5743
CH$LINK: INCHIKEY
UREBDLICKHMUKA-CXSFZGCWSA-N
CH$LINK: CHEMSPIDER
5541
CH$LINK: COMPTOX
DTXSID3020384
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 393.2068
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00dj-0940000000-818b114d12290dc23743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.72
91.0542 C7H7+ 1 91.0542 -0.84
93.0697 C7H9+ 1 93.0699 -1.47
95.0856 C7H11+ 1 95.0855 0.35
97.0648 C6H9O+ 1 97.0648 -0.32
105.0699 C8H9+ 1 105.0699 0.32
107.0855 C8H11+ 1 107.0855 0.22
109.1011 C8H13+ 1 109.1012 -1.16
117.0701 C9H9+ 1 117.0699 1.99
119.0857 C9H11+ 1 119.0855 1.03
121.0648 C8H9O+ 1 121.0648 -0.18
123.0802 C8H11O+ 1 123.0804 -1.96
125.06 C7H9O2+ 1 125.0597 2.27
128.0624 C10H8+ 1 128.0621 2.41
129.0696 C10H9+ 1 129.0699 -1.76
131.0854 C10H11+ 1 131.0855 -1.2
133.0649 C9H9O+ 1 133.0648 0.44
133.101 C10H13+ 1 133.1012 -1.03
135.0804 C9H11O+ 1 135.0804 -0.31
143.0855 C11H11+ 1 143.0855 -0.19
145.0647 C10H9O+ 1 145.0648 -0.91
145.1012 C11H13+ 1 145.1012 0.09
147.0804 C10H11O+ 1 147.0804 -0.28
149.0961 C10H13O+ 1 149.0961 -0.14
155.0856 C12H11+ 1 155.0855 0.54
157.1013 C12H13+ 1 157.1012 0.53
158.0727 C11H10O+ 1 158.0726 0.66
159.0805 C11H11O+ 1 159.0804 0.49
161.096 C11H13O+ 1 161.0961 -0.63
171.0805 C12H11O+ 1 171.0804 0.34
173.096 C12H13O+ 1 173.0961 -0.47
175.1116 C12H15O+ 1 175.1117 -0.92
179.0856 C14H11+ 1 179.0855 0.3
181.1007 C14H13+ 1 181.1012 -2.41
183.08 C13H11O+ 1 183.0804 -2.41
185.0958 C13H13O+ 1 185.0961 -1.57
187.0759 C12H11O2+ 2 187.0754 2.91
187.1117 C13H15O+ 1 187.1117 -0.38
191.0854 C15H11+ 1 191.0855 -0.77
193.1013 C15H13+ 1 193.1012 0.79
194.1088 C15H14+ 1 194.109 -0.78
195.0804 C14H11O+ 1 195.0804 -0.06
196.0881 C14H12O+ 1 196.0883 -0.8
197.096 C14H13O+ 1 197.0961 -0.26
199.112 C14H15O+ 2 199.1117 1.35
204.0934 C16H12+ 1 204.0934 0.14
206.1099 C16H14+ 2 206.109 4.41
207.1171 C16H15+ 2 207.1168 1.22
208.0881 C15H12O+ 1 208.0883 -0.9
209.0962 C15H13O+ 2 209.0961 0.76
209.1322 C16H17+ 1 209.1325 -1.52
210.1037 C15H14O+ 1 210.1039 -0.89
211.1117 C15H15O+ 1 211.1117 -0.15
212.1201 C15H16O+ 2 212.1196 2.42
213.127 C15H17O+ 1 213.1274 -1.6
219.1168 C17H15+ 1 219.1168 -0.08
221.0961 C16H13O+ 2 221.0961 0.26
221.1327 C17H17+ 2 221.1325 0.96
222.1038 C16H14O+ 1 222.1039 -0.57
223.1118 C16H15O+ 1 223.1117 0.08
224.1196 C16H16O+ 1 224.1196 -0.07
233.0956 C17H13O+ 1 233.0961 -2.15
234.1033 C17H14O+ 1 234.1039 -2.72
235.1116 C17H15O+ 1 235.1117 -0.56
237.1273 C17H17O+ 1 237.1274 -0.26
239.1428 C17H19O+ 1 239.143 -1.01
245.0959 C18H13O+ 1 245.0961 -0.82
246.1032 C18H14O+ 1 246.1039 -2.99
247.1124 C18H15O+ 2 247.1117 2.54
248.1194 C18H16O+ 1 248.1196 -0.59
249.1276 C18H17O+ 2 249.1274 0.64
261.127 C19H17O+ 1 261.1274 -1.46
262.135 C19H18O+ 1 262.1352 -1.02
263.1429 C19H19O+ 2 263.143 -0.42
279.1732 C20H23O+ 1 279.1743 -3.98
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
79.0542 2639.5 45
91.0542 3366.9 57
93.0697 7001.9 119
95.0856 7192.6 122
97.0648 2892.4 49
105.0699 9796.5 167
107.0855 11555.8 197
109.1011 3777.2 64
117.0701 2375.1 40
119.0857 13032.2 222
121.0648 28433.3 485
123.0802 2635.2 45
125.06 2995 51
128.0624 2092.2 35
129.0696 1888.1 32
131.0854 9116 155
133.0649 3611.4 61
133.101 3436.5 58
135.0804 11347.1 193
143.0855 11851.9 202
145.0647 5509.5 94
145.1012 3804.2 64
147.0804 58484.1 999
149.0961 2998.5 51
155.0856 5357.9 91
157.1013 2274.8 38
158.0727 3503.9 59
159.0805 16426.1 280
161.096 8457.1 144
171.0805 22496.3 384
173.096 11203.7 191
175.1116 1815.5 31
179.0856 2632.1 44
181.1007 1928.9 32
183.08 2821.5 48
185.0958 9789.3 167
187.0759 3311.8 56
187.1117 3683.4 62
191.0854 1966.3 33
193.1013 2690.1 45
194.1088 2240.5 38
195.0804 3950.7 67
196.0881 4744.1 81
197.096 7262.1 124
199.112 3549.1 60
204.0934 3690.8 63
206.1099 1861 31
207.1171 3006.9 51
208.0881 5031 85
209.0962 8293.5 141
209.1322 2144.2 36
210.1037 6273.9 107
211.1117 6088.1 103
212.1201 3005.7 51
213.127 2812.4 48
219.1168 5685.1 97
221.0961 4095.6 69
221.1327 1933.9 33
222.1038 19411.5 331
223.1118 8624.2 147
224.1196 5074.6 86
233.0956 2846.1 48
234.1033 3031.9 51
235.1116 7930.2 135
237.1273 10750.5 183
239.1428 4605.2 78
245.0959 2278.6 38
246.1032 2134.2 36
247.1124 3084.6 52
248.1194 6448.7 110
249.1276 3235 55
261.127 3796.9 64
262.135 4269.4 72
263.1429 9770.1 166
279.1732 3344.2 57
//
