ACCESSION: MSBNK-Eawag-EQ326409
RECORD_TITLE: Dexamethasone acetate; LC-ESI-QFT; MS2; CE: 180; 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 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 10.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 435.2176
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
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$SPLASH: splash10-014i-5910000000-ce8774f24fb7b678e593
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.93
55.0179 C3H3O+ 1 55.0178 0.34
55.0543 C4H7+ 1 55.0542 0.97
59.0292 C3H4F+ 1 59.0292 -0.08
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 0.21
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 -0.18
67.0543 C5H7+ 1 67.0542 1.69
67.9893 C3O2+ 1 67.9893 0.87
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.62
76.0307 C6H4+ 1 76.0308 -0.55
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 -0.51
83.0292 C5H4F+ 1 83.0292 0.18
87.023 C7H3+ 1 87.0229 0.73
88.0308 C7H4+ 1 88.0308 0.89
89.0386 C7H5+ 1 89.0386 0.15
90.0465 C7H6+ 1 90.0464 1.43
91.0543 C7H7+ 1 91.0542 0.59
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.41
101.0387 C8H5+ 1 101.0386 1.02
102.0464 C8H6+ 1 102.0464 0.47
103.0542 C8H7+ 1 103.0542 0.23
104.062 C8H8+ 1 104.0621 -0.02
105.0448 C6H5N2+ 1 105.0447 0.62
105.07 C8H9+ 1 105.0699 0.79
107.0491 C7H7O+ 1 107.0491 -0.2
109.045 C7H6F+ 1 109.0448 1.88
113.0387 C9H5+ 1 113.0386 1
114.0465 C9H6+ 1 114.0464 0.69
115.0543 C9H7+ 1 115.0542 0.55
116.062 C9H8+ 1 116.0621 -0.45
117.0699 C9H9+ 1 117.0699 -0.06
118.0411 C8H6O+ 1 118.0413 -2
119.0492 C8H7O+ 1 119.0491 0.83
126.0464 C10H6+ 1 126.0464 0.38
127.0542 C10H7+ 1 127.0542 0.18
128.0621 C10H8+ 1 128.0621 0.3
129.0448 C8H5N2+ 1 129.0447 0.51
129.0701 C10H9+ 1 129.0699 1.5
131.0492 C9H7O+ 1 131.0491 0.68
132.0569 C9H8O+ 1 132.057 -0.73
133.0449 C9H6F+ 1 133.0448 1.02
139.0543 C11H7+ 1 139.0542 0.38
140.0624 C11H8+ 1 140.0621 2.49
141.0699 C11H9+ 1 141.0699 0.24
144.0571 C10H8O+ 1 144.057 0.79
145.0648 C10H9O+ 1 145.0648 0.27
146.0528 C10H7F+ 1 146.0526 1.3
150.0465 C12H6+ 1 150.0464 0.52
151.0543 C12H7+ 1 151.0542 0.42
152.0621 C12H8+ 1 152.0621 0.58
153.0699 C12H9+ 1 153.0699 0.28
155.0604 C10H7N2+ 1 155.0604 0.16
157.0651 C11H9O+ 1 157.0648 1.9
163.0543 C13H7+ 1 163.0542 0.27
164.0622 C13H8+ 1 164.0621 1.03
165.07 C13H9+ 1 165.0699 0.57
168.0571 C12H8O+ 1 168.057 0.68
169.0649 C12H9O+ 1 169.0648 0.52
176.0621 C14H8+ 1 176.0621 0.39
177.0701 C14H9+ 1 177.0699 1.04
178.0778 C14H10+ 1 178.0777 0.44
179.0605 C12H7N2+ 1 179.0604 0.76
179.0858 C14H11+ 1 179.0855 1.3
181.0649 C13H9O+ 1 181.0648 0.32
187.0544 C15H7+ 1 187.0542 0.87
188.0623 C15H8+ 1 188.0621 1.05
189.07 C15H9+ 1 189.0699 0.39
190.0778 C15H10+ 1 190.0777 0.52
191.0855 C15H11+ 1 191.0855 0.07
192.0571 C14H8O+ 1 192.057 0.75
193.0651 C14H9O+ 2 193.0648 1.39
196.0521 C13H8O2+ 2 196.0519 1.32
200.0621 C16H8+ 1 200.0621 0.14
201.0699 C16H9+ 1 201.0699 -0.13
202.0778 C16H10+ 1 202.0777 0.34
203.0853 C16H11+ 1 203.0855 -1.07
205.0649 C15H9O+ 1 205.0648 0.43
213.07 C17H9+ 2 213.0699 0.48
214.078 C17H10+ 2 214.0777 1.25
215.0857 C17H11+ 2 215.0855 0.81
219.0804 C16H11O+ 1 219.0804 -0.42
225.07 C18H9+ 2 225.0699 0.55
226.0777 C18H10+ 1 226.0777 -0.18
227.0856 C18H11+ 2 227.0855 0.45
228.093 C18H12+ 1 228.0934 -1.67
229.0642 C17H9O+ 1 229.0648 -2.41
239.0855 C19H11+ 1 239.0855 -0.24
243.0807 C18H11O+ 2 243.0804 1.11
250.0778 C20H10+ 2 250.0777 0.55
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
50.0151 1523552.5 190
51.023 3480635.5 435
53.0022 381592.6 47
53.0386 1372658.6 171
53.9975 54452.6 6
55.0179 255702.5 31
55.0543 110593 13
59.0292 37830.5 4
62.0151 236416.1 29
63.0229 1171734.1 146
65.0386 5111636 639
66.0464 164564.2 20
67.0543 138480.1 17
67.9893 22912.7 2
74.015 268652.7 33
75.0229 549559.3 68
76.0307 248042.5 31
77.0386 1884267 235
78.0464 1591260.4 199
79.0542 623639.6 78
81.0335 196750.3 24
83.0292 153591.8 19
87.023 152901.4 19
88.0308 29975.3 3
89.0386 1844641.2 230
90.0465 30715 3
91.0543 4193192.5 524
94.0414 121610.1 15
95.0492 4099274 512
101.0387 51593.8 6
102.0464 1577362.6 197
103.0542 1533732.2 191
104.062 54207.1 6
105.0448 2086392 261
105.07 118892.7 14
107.0491 218595.9 27
109.045 54835.2 6
113.0387 167355.3 20
114.0465 41780.2 5
115.0543 7984834 999
116.062 215113.2 26
117.0699 131381.8 16
118.0411 20723.2 2
119.0492 114309 14
126.0464 849891.4 106
127.0542 819851.1 102
128.0621 3820853.5 478
129.0448 169071.1 21
129.0701 193274.5 24
131.0492 558131.6 69
132.0569 52168.8 6
133.0449 115480 14
139.0543 1431682.2 179
140.0624 24583.4 3
141.0699 598547.9 74
144.0571 38879 4
145.0648 437644.1 54
146.0528 33458.7 4
150.0465 883964.4 110
151.0543 266797.5 33
152.0621 4489194 561
153.0699 481616.8 60
155.0604 1030434.6 128
157.0651 39537.5 4
163.0543 1178341.2 147
164.0622 574483.8 71
165.07 3260649 407
168.0571 401795.2 50
169.0649 1565157.8 195
176.0621 1931222.2 241
177.0701 639624.6 80
178.0778 1390012.1 173
179.0605 417575.1 52
179.0858 45500.2 5
181.0649 172575.8 21
187.0544 603988 75
188.0623 324774.5 40
189.07 3044178.5 380
190.0778 149904.3 18
191.0855 92048.8 11
192.0571 194233.5 24
193.0651 92800.8 11
196.0521 99519.1 12
200.0621 837838.5 104
201.0699 357318.6 44
202.0778 1853820.9 231
203.0853 95892 11
205.0649 282066.5 35
213.07 694316.8 86
214.078 54488.8 6
215.0857 514798.9 64
219.0804 178393.7 22
225.07 89656.8 11
226.0777 737050.1 92
227.0856 38555.6 4
228.093 101434 12
229.0642 35672.4 4
239.0855 151177.7 18
243.0807 40971.4 5
250.0778 41073.1 5
//
