ACCESSION: MSBNK-Eawag-EQ326456
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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 3264
CH$NAME: Dexamethasone acetate
CH$NAME: Dexamethason-21-acetate
CH$NAME: [2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.21047
CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C
CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3
CH$LINK: CAS
1177-87-3
CH$LINK: PUBCHEM
CID:3680
CH$LINK: INCHIKEY
AKUJBENLRBOFTD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3552
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 NEGATIVE
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 10.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 479.2081
MS$FOCUSED_ION: PRECURSOR_M/Z 433.2032
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$SPLASH: splash10-0a4i-9210000000-a34a88e65e8ca0f1b94f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.06
59.0138 C2H3O2- 1 59.0139 -0.56
68.9982 C3HO2- 1 68.9982 0.1
71.0139 C3H3O2- 1 71.0139 0.24
73.0296 C3H5O2- 1 73.0295 0.92
79.0552 C6H7- 1 79.0553 -1.31
83.0502 C5H7O- 1 83.0502 -0.1
93.0346 C6H5O- 1 93.0346 -0.3
95.0501 C6H7O- 1 95.0502 -1.04
105.071 C8H9- 1 105.071 0.15
106.0424 C7H6O- 1 106.0424 -0.5
107.0502 C7H7O- 1 107.0502 -0.45
108.0217 C6H4O2- 1 108.0217 0.39
119.0502 C8H7O- 1 119.0502 -0.07
121.0295 C7H5O2- 1 121.0295 -0.27
121.0659 C8H9O- 1 121.0659 -0.15
122.0372 C7H6O2- 1 122.0373 -0.72
123.0452 C7H7O2- 1 123.0452 0.54
123.0815 C8H11O- 1 123.0815 -0.07
130.0423 C9H6O- 1 130.0424 -1.1
131.0502 C9H7O- 1 131.0502 -0.67
133.0658 C9H9O- 1 133.0659 -0.36
134.037 C8H6O2- 1 134.0373 -2.22
135.0451 C8H7O2- 1 135.0452 -0.32
136.0527 C8H8O2- 1 136.053 -2.12
137.0606 C8H9O2- 1 137.0608 -1.34
143.0501 C10H7O- 1 143.0502 -0.76
144.058 C10H8O- 1 144.0581 -0.65
145.0294 C9H5O2- 1 145.0295 -0.37
145.0659 C10H9O- 1 145.0659 -0.13
147.0451 C9H7O2- 1 147.0452 -0.56
147.0815 C10H11O- 1 147.0815 -0.33
148.053 C9H8O2- 1 148.053 0.35
149.0608 C9H9O2- 1 149.0608 -0.22
151.0766 C9H11O2- 1 151.0765 1.1
156.058 C11H8O- 1 156.0581 -0.15
157.0292 C10H5O2- 1 157.0295 -1.99
157.0658 C11H9O- 1 157.0659 -0.63
158.0373 C10H6O2- 1 158.0373 -0.05
159.0452 C10H7O2- 1 159.0452 0.04
159.0815 C11H11O- 1 159.0815 -0.24
160.0531 C10H8O2- 1 160.053 0.45
161.0608 C10H9O2- 1 161.0608 0.1
167.0503 C12H7O- 1 167.0502 0.37
167.0863 C13H11- 1 167.0866 -1.88
169.0659 C12H9O- 1 169.0659 -0.05
171.0452 C11H7O2- 1 171.0452 0.04
171.0815 C12H11O- 1 171.0815 -0.34
172.0529 C11H8O2- 1 172.053 -0.34
173.0607 C11H9O2- 1 173.0608 -0.83
174.0321 C10H6O3- 1 174.0322 -0.93
174.0685 C11H10O2- 1 174.0686 -0.97
175.04 C10H7O3- 1 175.0401 -0.67
175.0762 C11H11O2- 1 175.0765 -1.27
180.058 C13H8O- 1 180.0581 -0.24
181.0659 C13H9O- 1 181.0659 0.34
183.0813 C13H11O- 1 183.0815 -1.25
185.0607 C12H9O2- 1 185.0608 -0.67
186.0688 C12H10O2- 1 186.0686 0.71
187.0763 C12H11O2- 1 187.0765 -1.03
188.0479 C11H8O3- 1 188.0479 -0.07
189.0557 C11H9O3- 1 189.0557 0.06
193.0657 C14H9O- 1 193.0659 -1.08
194.0735 C14H10O- 1 194.0737 -1
195.045 C13H7O2- 1 195.0452 -0.94
195.0814 C14H11O- 1 195.0815 -0.66
197.0607 C13H9O2- 1 197.0608 -0.42
197.0969 C14H13O- 1 197.0972 -1.41
203.0712 C12H11O3- 1 203.0714 -0.68
206.0737 C15H10O- 1 206.0737 0.08
207.0815 C15H11O- 1 207.0815 -0.38
208.0894 C15H12O- 1 208.0894 0.22
209.0604 C14H9O2- 1 209.0608 -1.98
209.0971 C15H13O- 1 209.0972 -0.28
211.0765 C14H11O2- 1 211.0765 0.08
219.0812 C16H11O- 1 219.0815 -1.45
220.0891 C16H12O- 1 220.0894 -1.24
221.0612 C15H9O2- 2 221.0608 1.8
221.0972 C16H13O- 1 221.0972 -0.04
222.0685 C15H10O2- 1 222.0686 -0.35
223.0762 C15H11O2- 1 223.0765 -1.13
224.0844 C15H12O2- 2 224.0843 0.5
225.0918 C15H13O2- 1 225.0921 -1.35
230.0733 C17H10O- 1 230.0737 -1.67
231.0814 C17H11O- 1 231.0815 -0.43
232.0891 C17H12O- 1 232.0894 -1.01
233.0972 C17H13O- 2 233.0972 0.18
234.0679 C16H10O2- 1 234.0686 -3.2
235.0764 C16H11O2- 2 235.0765 -0.1
235.1129 C17H15O- 2 235.1128 0.43
237.0921 C16H13O2- 2 237.0921 0.03
245.0971 C18H13O- 2 245.0972 -0.2
246.105 C18H14O- 2 246.105 -0.1
247.0763 C17H11O2- 1 247.0765 -0.5
247.1127 C18H15O- 1 247.1128 -0.6
248.084 C17H12O2- 1 248.0843 -1.28
249.0919 C17H13O2- 1 249.0921 -0.66
249.1279 C18H17O- 1 249.1285 -2.52
250.0995 C17H14O2- 1 250.0999 -1.87
258.0685 C18H10O2- 2 258.0686 -0.54
259.0762 C18H11O2- 1 259.0765 -0.82
260.084 C18H12O2- 1 260.0843 -0.99
261.0918 C18H13O2- 1 261.0921 -1.16
262.1001 C18H14O2- 2 262.0999 0.66
263.1077 C18H15O2- 2 263.1078 -0.32
265.1231 C18H17O2- 1 265.1234 -1.11
273.0917 C19H13O2- 1 273.0921 -1.33
274.0997 C19H14O2- 1 274.0999 -0.91
275.0713 C18H11O3- 2 275.0714 -0.17
275.1074 C19H15O2- 1 275.1078 -1.39
276.0789 C18H12O3- 1 276.0792 -0.99
276.1145 C19H16O2- 1 276.1156 -3.76
277.0869 C18H13O3- 2 277.087 -0.46
277.1221 C19H17O2- 1 277.1234 -4.67
289.087 C19H13O3- 2 289.087 -0.03
290.0952 C19H14O3- 2 290.0948 1.09
291.1026 C19H15O3- 2 291.1027 -0.2
292.1107 C19H16O3- 2 292.1105 0.57
293.1181 C19H17O3- 2 293.1183 -0.81
295.1336 C19H19O3- 2 295.134 -1.11
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
55.0189 7114.1 1
59.0138 3751768.2 999
68.9982 4132.8 1
71.0139 5995.2 1
73.0296 9262.6 2
79.0552 3962.3 1
83.0502 7849 2
93.0346 7832.8 2
95.0501 7214.1 1
105.071 4496.3 1
106.0424 7151.5 1
107.0502 18419.5 4
108.0217 6135.2 1
119.0502 15433.9 4
121.0295 17770.4 4
121.0659 41607.9 11
122.0372 8599.6 2
123.0452 9497.7 2
123.0815 4014 1
130.0423 18964.9 5
131.0502 28939 7
133.0658 53016.4 14
134.037 4062.3 1
135.0451 8140.8 2
136.0527 4833.6 1
137.0606 11966.7 3
143.0501 45644 12
144.058 7938.6 2
145.0294 7964.3 2
145.0659 29124.5 7
147.0451 16953.3 4
147.0815 19957.6 5
148.053 5470.9 1
149.0608 21655.3 5
151.0766 4724.7 1
156.058 8029.4 2
157.0292 3826.6 1
157.0658 35199.9 9
158.0373 17084.1 4
159.0452 16456.2 4
159.0815 8068.1 2
160.0531 4958.8 1
161.0608 21489.2 5
167.0503 4371 1
167.0863 5464.5 1
169.0659 21864.2 5
171.0452 25508.5 6
171.0815 15602.6 4
172.0529 14086.7 3
173.0607 10792.9 2
174.0321 5516.1 1
174.0685 3873 1
175.04 39545.5 10
175.0762 8219.1 2
180.058 5330.5 1
181.0659 5338.1 1
183.0813 8278.5 2
185.0607 27753.6 7
186.0688 6716.5 1
187.0763 5352.4 1
188.0479 5096.2 1
189.0557 12792.2 3
193.0657 22835.9 6
194.0735 10707.7 2
195.045 4046.3 1
195.0814 17565.3 4
197.0607 31580.6 8
197.0969 4602.6 1
203.0712 4254.5 1
206.0737 13836.8 3
207.0815 22557.9 6
208.0894 6858.6 1
209.0604 4417.5 1
209.0971 11735.6 3
211.0765 7923.6 2
219.0812 8931.8 2
220.0891 7296.3 1
221.0612 5986.1 1
221.0972 14044.2 3
222.0685 6285.9 1
223.0762 12393.8 3
224.0844 4672.1 1
225.0918 5744.1 1
230.0733 5383.9 1
231.0814 11849.6 3
232.0891 12488.4 3
233.0972 17194.6 4
234.0679 5132.4 1
235.0764 7857.2 2
235.1129 7578.6 2
237.0921 6731.5 1
245.0971 13764.7 3
246.105 4589.8 1
247.0763 12909.8 3
247.1127 15048.5 4
248.084 8873.6 2
249.0919 28693 7
249.1279 5250.7 1
250.0995 4563.7 1
258.0685 4956.3 1
259.0762 14720.8 3
260.084 47812.8 12
261.0918 20053.3 5
262.1001 5784.6 1
263.1077 31919.7 8
265.1231 6154.5 1
273.0917 8962.8 2
274.0997 9518 2
275.0713 13022.5 3
275.1074 14318.1 3
276.0789 27371.9 7
276.1145 4255.2 1
277.0869 89604.1 23
277.1221 8612.5 2
289.087 10701.6 2
290.0952 4868.9 1
291.1026 48298.2 12
292.1107 4452.9 1
293.1181 6731.5 1
295.1336 4644 1
//
