ACCESSION: MSBNK-Athens_Univ-AU283306
RECORD_TITLE: Betamethasone-17-valerate; LC-ESI-QTOF; MS2; CE: Ramp 25.1-37.7 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2833
CH$NAME: Betamethasone-17-valerate
CH$NAME: Betamethasone 17-valerate
CH$NAME: [9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H37FO6
CH$EXACT_MASS: 476.2574171
CH$SMILES: CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)CO
CH$IUPAC: InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3
CH$LINK: CAS
2152-44-5
CH$LINK: PUBCHEM
CID:578771
CH$LINK: INCHIKEY
SNHRLVCMMWUAJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
503068
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.1-37.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.055 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 477.2649
MS$FOCUSED_ION: PRECURSOR_M/Z 477.2647
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0592000000-add3a70040c5157796cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0691 C4H9+ 1 57.0699 -13.35
67.0535 C5H7+ 1 67.0542 -11.14
69.0697 C5H9+ 2 69.0699 -2.8
75.0434 C3H7O2+ 2 75.0441 -8.19
79.0541 C6H7+ 2 79.0542 -1.95
81.069 C6H9+ 1 81.0699 -11.3
83.0848 C6H11+ 2 83.0855 -8.68
85.0648 C5H9O+ 2 85.0648 -0.46
93.0703 C7H9+ 2 93.0699 4.66
95.0864 C4H12FO+ 2 95.0867 -2.72
97.0657 C3H10FO2+ 2 97.0659 -1.99
103.0759 C2H12FO3+ 2 103.0765 -5.35
105.0695 C8H9+ 2 105.0699 -3.2
107.0868 C5H12FO+ 2 107.0867 0.76
109.1023 C5H14FO+ 2 109.1023 0.21
117.0684 C9H9+ 2 117.0699 -12.21
119.0849 C9H11+ 2 119.0855 -4.94
120.0881 C8[13]CH11+ 1 120.0894 -10.68
121.0644 C8H9O+ 2 121.0648 -3.35
121.1009 C9H13+ 2 121.1012 -2.09
123.0803 C8H11O+ 2 123.0804 -1.41
123.117 C9H15+ 2 123.1168 1.01
124.0827 C7[13]CH11O+ 1 124.0843 -13.17
125.0592 C7H9O2+ 2 125.0597 -3.93
125.0955 C8H13O+ 2 125.0961 -4.99
131.0846 C10H11+ 2 131.0855 -6.74
133.0642 C9H9O+ 2 133.0648 -4.25
133.1005 C10H13+ 2 133.1012 -5.39
135.0798 C9H11O+ 2 135.0804 -5.1
136.0835 C8[13]CH11O+ 1 136.0843 -6.32
137.0956 C9H13O+ 2 137.0961 -3.34
138.1003 C8[13]CH13O+ 1 138.1 1.9
141.0692 C11H9+ 2 141.0699 -4.74
143.0848 C11H11+ 2 143.0855 -5.35
145.0641 C10H9O+ 2 145.0648 -4.57
145.1005 C11H13+ 2 145.1012 -4.75
147.0797 C10H11O+ 2 147.0804 -5.21
148.0828 C9[13]CH11O+ 1 148.0843 -10.4
149.0947 C10H13O+ 2 149.0961 -9.46
150.0975 C9[13]CH13O+ 1 150.1 -16.38
151.0746 C9H11O2+ 2 151.0754 -4.68
151.1103 C10H15O+ 2 151.1117 -9.84
153.0904 C9H13O2+ 2 153.091 -3.9
154.0936 C8[13]CH13O2+ 1 154.0949 -8.78
155.0849 C12H11+ 2 155.0855 -3.91
157.1007 C12H13+ 2 157.1012 -3.08
158.0718 C11H10O+ 2 158.0726 -5.36
159.0797 C11H11O+ 2 159.0804 -4.91
160.0828 C10[13]CH11O+ 1 160.0843 -9.57
161.0589 C10H9O2+ 2 161.0597 -4.91
161.0953 C11H13O+ 2 161.0961 -4.89
162.0984 C10[13]CH13O+ 1 162.1 -10.04
163.0752 C10H11O2+ 2 163.0754 -0.92
163.1107 C11H15O+ 2 163.1117 -6.37
165.09 C10H13O2+ 2 165.091 -6.31
167.1061 C10H15O2+ 2 167.1067 -3.54
168.1089 C9[13]CH15O2+ 1 168.1106 -10.07
169.064 C12H9O+ 2 169.0648 -4.77
171.0795 C12H11O+ 2 171.0804 -5.58
171.1167 C13H15+ 2 171.1168 -0.68
172.0836 C11[13]CH11O+ 1 172.0843 -4.52
173.0952 C12H13O+ 2 173.0961 -5.28
174.0992 C11[13]CH13O+ 1 174.1 -4.37
175.0755 C11H11O2+ 2 175.0754 0.99
175.1098 C12H15O+ 2 175.1117 -11.05
177.0905 C11H13O2+ 2 177.091 -2.62
177.11 C8H17O4+ 3 177.1121 -11.87
178.093 C10[13]CH13O2+ 1 178.0949 -10.84
179.0862 C11H12FO+ 2 179.0867 -2.84
183.0795 C13H11O+ 2 183.0804 -5.01
185.0955 C13H13O+ 2 185.0961 -3
186.0996 C12[13]CH13O+ 1 186.1 -2.25
187.0749 C12H11O2+ 2 187.0754 -2.5
187.1109 C13H15O+ 2 187.1117 -4.36
188.0786 C11[13]CH11O2+ 1 188.0793 -3.46
188.115 C12[13]CH15O+ 1 188.1156 -3.68
189.0895 C12H13O2+ 2 189.091 -8.14
191.0855 C15H11+ 2 191.0855 -0.32
191.1039 C12H15O2+ 2 191.1067 -14.68
193.1016 C15H13+ 2 193.1012 1.97
195.0794 C14H11O+ 2 195.0804 -5.52
195.1021 C11H15O3+ 2 195.1016 2.62
196.0836 C14H12O+ 1 196.0883 -23.67
197.0956 C14H13O+ 2 197.0961 -2.47
198.0993 C13[13]CH13O+ 1 198.1 -3.5
199.0749 C13H11O2+ 2 199.0754 -2.48
199.1109 C14H15O+ 2 199.1117 -4.14
200.1138 C13[13]CH15O+ 1 200.1156 -9.3
201.0912 C13H13O2+ 2 201.091 1.02
201.1263 C14H17O+ 2 201.1274 -5.45
203.0713 C9H12FO4+ 2 203.0714 -0.6
203.1066 C13H15O2+ 2 203.1067 -0.35
205.1027 C13H14FO+ 3 205.1023 1.88
208.0876 C15H12O+ 2 208.0883 -3.23
209.0956 C15H13O+ 2 209.0961 -2.35
210.101 C15H14O+ 2 210.1039 -13.89
211.0768 C11H12FO3+ 2 211.0765 1.45
211.1115 C15H15O+ 2 211.1117 -1.33
212.1156 C14[13]CH15O+ 1 212.1156 -0.18
213.0883 C14H13O2+ 2 213.091 -12.55
213.1267 C15H17O+ 2 213.1274 -3.32
215.1064 C14H15O2+ 2 215.1067 -1.16
221.0961 C16H13O+ 2 221.0961 0.13
222.1014 C16H14O+ 2 222.1039 -11.39
223.1112 C16H15O+ 2 223.1117 -2.4
224.1153 C15[13]CH15O+ 1 224.1156 -1.59
225.0924 C12H14FO3+ 2 225.0921 1.33
225.1267 C16H17O+ 2 225.1274 -2.87
226.1323 C15[13]CH17O+ 1 226.1313 4.31
227.105 C15H15O2+ 2 227.1067 -7.44
227.1414 C16H19O+ 2 227.143 -7.07
229.1253 C12H18FO3+ 2 229.1234 7.99
231.1157 C18H15+ 2 231.1168 -4.84
233.096 C17H13O+ 2 233.0961 -0.33
233.1316 C18H17+ 2 233.1325 -3.6
234.103 C17H14O+ 2 234.1039 -3.88
234.1398 C18H18+ 2 234.1403 -2.26
235.1116 C17H15O+ 2 235.1117 -0.62
235.1474 C18H19+ 2 235.1481 -3.19
236.1169 C17H16O+ 2 236.1196 -11.41
237.0948 C13H14FO3+ 2 237.0921 10.99
237.1267 C17H17O+ 2 237.1274 -2.96
237.164 C18H21+ 3 237.1638 1.14
238.1323 C16[13]CH17O+ 1 238.1313 4.41
239.1059 C16H15O2+ 2 239.1067 -3.2
239.1424 C17H19O+ 2 239.143 -2.63
240.1088 C15[13]CH15O2+ 1 240.1106 -7.27
240.1467 C16[13]CH19O+ 1 240.1469 -1.15
241.121 C16H17O2+ 2 241.1223 -5.27
241.1587 C17H21O+ 3 241.1587 0.07
243.1016 C15H15O3+ 2 243.1016 0.14
244.1247 C19H16+ 3 244.1247 0.18
245.1347 C16H18FO+ 4 245.1336 4.37
246.1033 C18H14O+ 2 246.1039 -2.36
247.1123 C18H15O+ 3 247.1117 2.26
248.1194 C18H16O+ 3 248.1196 -0.54
249.1273 C18H17O+ 3 249.1274 -0.21
249.1631 C19H21+ 2 249.1638 -2.56
250.1333 C17[13]CH17O+ 1 250.1313 8.16
251.1057 C17H15O2+ 2 251.1067 -3.78
251.1427 C18H19O+ 3 251.143 -1.22
251.1776 C19H23+ 2 251.1794 -7.18
252.1471 C17[13]CH19O+ 1 252.1469 0.63
253.1228 C17H17O2+ 2 253.1223 1.85
253.1585 C18H21O+ 3 253.1587 -0.72
254.1617 C17[13]CH21O+ 1 254.1626 -3.58
257.133 C20H17+ 3 257.1325 1.87
258.1377 C20H18+ 2 258.1403 -10.14
259.113 C16H16FO2+ 3 259.1129 0.57
259.1485 C20H19+ 3 259.1481 1.6
260.1193 C19H16O+ 3 260.1196 -1.18
261.1269 C19H17O+ 3 261.1274 -2.07
261.165 C17H22FO+ 4 261.1649 0.22
262.1342 C19H18O+ 2 262.1352 -3.75
263.1429 C19H19O+ 3 263.143 -0.72
264.1488 C18[13]CH19O+ 1 264.1469 7.13
265.1242 C15H18FO3+ 2 265.1234 2.72
265.1571 C19H21O+ 2 265.1587 -6.1
266.1616 C18[13]CH21O+ 1 266.1626 -3.91
267.1377 C18H19O2+ 2 267.138 -0.92
267.1738 C19H23O+ 3 267.1743 -1.86
268.1786 C19H24O+ 2 268.1822 -13.44
272.1188 C20H16O+ 3 272.1196 -2.96
273.1256 C20H17O+ 2 273.1274 -6.4
273.1631 C21H21+ 3 273.1638 -2.34
274.1344 C20H18O+ 3 274.1352 -3.04
275.1427 C20H19O+ 3 275.143 -1.24
276.1491 C20H20O+ 2 276.1509 -6.48
277.1224 C19H17O2+ 2 277.1223 0.46
277.1587 C20H21O+ 3 277.1587 0.03
278.166 C20H22O+ 3 278.1665 -1.85
279.1748 C20H23O+ 3 279.1743 1.8
280.1777 C19[13]CH23O+ 1 280.1782 -1.9
281.1535 C19H21O2+ 2 281.1536 -0.48
281.1873 C18[13]C2H23O+ 1 281.1816 20.14
283.1465 C22H19+ 2 283.1481 -5.71
286.1351 C18H19FO2+ 3 286.1364 -4.3
287.1419 C17[13]CH19FO2+ 1 287.1403 5.6
289.1186 C20H17O2+ 2 289.1223 -12.8
289.1588 C21H21O+ 3 289.1587 0.29
290.131 C17H19FO3+ 2 290.1313 -0.9
290.1614 C20[13]CH21O+ 1 290.1626 -3.95
291.136 C17H20FO3+ 2 291.1391 -10.52
291.1751 C21H23O+ 3 291.1743 2.44
292.1439 C16[13]CH20FO3+ 1 292.143 3.12
292.1775 C20[13]CH23O+ 1 292.1782 -2.59
293.1539 C20H21O2+ 2 293.1536 0.94
293.181 C19[13]C2H23O+ 1 293.1816 -2.21
295.1331 C19H19O3+ 2 295.1329 0.73
295.1694 C20H23O2+ 2 295.1693 0.58
296.1746 C19[13]CH23O2+ 1 296.1732 4.73
297.1846 C17H26FO3+ 2 297.186 -5.04
298.1739 C20H23FO+ 4 298.1727 3.98
298.1897 C16[13]CH26FO3+ 1 298.19 -0.87
301.1598 C19H22FO2+ 3 301.1598 -0.25
302.1637 C18[13]CH22FO2+ 1 302.1637 -0.14
304.1474 C18H21FO3+ 2 304.1469 1.71
306.1615 C21H22O2+ 2 306.1614 0.33
307.1692 C21H23O2+ 2 307.1693 -0.17
308.1727 C20[13]CH23O2+ 1 308.1732 -1.34
309.1855 C21H25O2+ 2 309.1849 1.95
310.1893 C20[13]CH25O2+ 1 310.1888 1.47
311.1645 C20H23O3+ 2 311.1642 0.98
312.172 C20H24O3+ 2 312.172 0.1
319.1701 C22H23O2+ 2 319.1693 2.61
320.1737 C21[13]CH23O2+ 1 320.1732 1.68
321.1721 C20[13]C2H23O2+ 1 321.1765 -13.85
325.1806 C21H25O3+ 2 325.1798 2.42
326.1813 C20[13]CH25O3+ 1 326.1837 -7.31
327.1964 C18H28FO4+ 2 327.1966 -0.53
337.1807 C22H25O3+ 2 337.1798 2.6
338.1833 C21[13]CH25O3+ 1 338.1837 -1.26
339.1866 C20[13]C2H25O3+ 1 339.1871 -1.28
345.1865 C21H26FO3+ 2 345.186 1.4
355.1914 C22H27O4+ 3 355.1904 2.94
356.1947 C21[13]CH27O4+ 1 356.1943 1.07
357.1892 C22H26FO3+ 2 357.186 8.72
373.1998 C22H29O5+ 3 373.201 -3.17
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
57.0691 3264 34
67.0535 800 8
69.0697 992 10
75.0434 476 4
79.0541 516 5
81.069 592 6
83.0848 892 9
85.0648 2228 23
93.0703 1000 10
95.0864 1736 18
97.0657 644 6
103.0759 688 7
105.0695 812 8
107.0868 2020 21
109.1023 1376 14
117.0684 624 6
119.0849 3960 41
120.0881 520 5
121.0644 7180 75
121.1009 2864 30
123.0803 6132 64
123.117 540 5
124.0827 676 7
125.0592 716 7
125.0955 1748 18
131.0846 1720 18
133.0642 1020 10
133.1005 3376 35
135.0798 13484 141
136.0835 1120 11
137.0956 4472 46
138.1003 644 6
141.0692 484 5
143.0848 1468 15
145.0641 1896 19
145.1005 2464 25
147.0797 34780 365
148.0828 3076 32
149.0947 5616 58
150.0975 704 7
151.0746 1224 12
151.1103 1180 12
153.0904 9336 98
154.0936 856 8
155.0849 772 8
157.1007 1216 12
158.0718 860 9
159.0797 13440 141
160.0828 1176 12
161.0589 860 9
161.0953 8524 89
162.0984 968 10
163.0752 1400 14
163.1107 836 8
165.09 2280 23
167.1061 7900 82
168.1089 744 7
169.064 1620 17
171.0795 18652 195
171.1167 1400 14
172.0836 2140 22
173.0952 11904 125
174.0992 1660 17
175.0755 920 9
175.1098 1788 18
177.0905 3036 31
177.11 792 8
178.093 480 5
179.0862 576 6
183.0795 2016 21
185.0955 17148 180
186.0996 1836 19
187.0749 14752 154
187.1109 2708 28
188.0786 2044 21
188.115 524 5
189.0895 1636 17
191.0855 536 5
191.1039 980 10
193.1016 804 8
195.0794 968 10
195.1021 948 9
196.0836 596 6
197.0956 5008 52
198.0993 940 9
199.0749 1172 12
199.1109 3568 37
200.1138 616 6
201.0912 908 9
201.1263 768 8
203.0713 568 5
203.1066 2144 22
205.1027 972 10
208.0876 992 10
209.0956 4072 42
210.101 1276 13
211.0768 812 8
211.1115 4736 49
212.1156 1260 13
213.0883 1284 13
213.1267 5740 60
215.1064 1824 19
221.0961 4992 52
222.1014 1748 18
223.1112 11680 122
224.1153 2532 26
225.0924 512 5
225.1267 3304 34
226.1323 860 9
227.105 1748 18
227.1414 720 7
229.1253 556 5
231.1157 1060 11
233.096 772 8
233.1316 496 5
234.103 1052 11
234.1398 488 5
235.1116 3848 40
235.1474 628 6
236.1169 1548 16
237.0948 584 6
237.1267 4072 42
237.164 596 6
238.1323 1020 10
239.1059 3512 36
239.1424 3792 39
240.1088 940 9
240.1467 664 6
241.121 1480 15
241.1587 804 8
243.1016 636 6
244.1247 516 5
245.1347 488 5
246.1033 508 5
247.1123 1280 13
248.1194 2884 30
249.1273 5160 54
249.1631 764 8
250.1333 1652 17
251.1057 536 5
251.1427 3188 33
251.1776 568 5
252.1471 696 7
253.1228 764 8
253.1585 3432 36
254.1617 856 8
257.133 664 6
258.1377 604 6
259.113 1224 12
259.1485 916 9
260.1193 1120 11
261.1269 4324 45
261.165 1724 18
262.1342 5280 55
263.1429 18688 196
264.1488 5704 59
265.1242 588 6
265.1571 2976 31
266.1616 780 8
267.1377 1080 11
267.1738 1908 20
268.1786 844 8
272.1188 1532 16
273.1256 1296 13
273.1631 1184 12
274.1344 2220 23
275.1427 5596 58
276.1491 4484 47
277.1224 1632 17
277.1587 19628 206
278.166 24520 257
279.1748 95128 999
280.1777 21296 223
281.1535 2292 24
281.1873 2916 30
283.1465 672 7
286.1351 1852 19
287.1419 568 5
289.1186 724 7
289.1588 9084 95
290.131 928 9
290.1614 1828 19
291.136 1664 17
291.1751 18664 196
292.1439 492 5
292.1775 4600 48
293.1539 1184 12
293.181 556 5
295.1331 1016 10
295.1694 7304 76
296.1746 2640 27
297.1846 4376 45
298.1739 476 4
298.1897 940 9
301.1598 7972 83
302.1637 1892 19
304.1474 932 9
306.1615 1412 14
307.1692 8748 91
308.1727 2144 22
309.1855 7936 83
310.1893 1836 19
311.1645 928 9
312.172 608 6
319.1701 22080 231
320.1737 4952 52
321.1721 532 5
325.1806 3304 34
326.1813 620 6
327.1964 2240 23
337.1807 26800 281
338.1833 5572 58
339.1866 952 9
345.1865 684 7
355.1914 10720 112
356.1947 3108 32
357.1892 956 10
373.1998 548 5
//
