ACCESSION: MSBNK-Athens_Univ-AU107604
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1076
CH$NAME: Methylprednisolone
CH$NAME: methylprednisolone
CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H30O5
CH$EXACT_MASS: 374.2093241
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
CH$LINK: CAS
83-43-2
CH$LINK: CHEBI
6888
CH$LINK: KEGG
D00407
CH$LINK: LIPIDMAPS
LMST02030178
CH$LINK: PUBCHEM
CID:6741
CH$LINK: INCHIKEY
VHRSUDSXCMQTMA-PJHHCJLFSA-N
CH$LINK: CHEMSPIDER
6485
CH$LINK: COMPTOX
DTXSID7023300
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.591 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$FOCUSED_ION: BASE_PEAK 375.2204
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-01p9-0960000000-ef914702163187cc80af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0552 C9H7+ 1 115.0542 8.51
116.0609 C9H8+ 1 116.0621 -10.28
117.0703 C9H9+ 1 117.0699 3.94
119.0865 C9H11+ 1 119.0855 8.04
120.0904 C9H12+ 1 120.0934 -24.42
121.0656 C8H9O+ 1 121.0648 6.76
121.1018 C9H13+ 1 121.1012 5.02
122.0685 C7[13]CH9O+ 1 122.0687 -1.57
123.0815 C8H11O+ 1 123.0804 8.19
125.0607 C7H9O2+ 1 125.0597 8.15
127.0545 C10H7+ 1 127.0542 2.53
128.0625 C10H8+ 1 128.0621 3.29
129.0704 C10H9+ 1 129.0699 4.4
130.0777 C10H10+ 1 130.0777 0.02
131.0496 C9H7O+ 1 131.0491 3.14
131.0861 C10H11+ 1 131.0855 4.5
132.0572 C9H8O+ 1 132.057 2.06
132.0897 C9[13]CH11+ 1 132.0894 2.07
133.0653 C9H9O+ 1 133.0648 3.98
133.102 C10H13+ 1 133.1012 5.96
134.07 C9H10O+ 1 134.0726 -19.38
134.1053 C9[13]CH13+ 1 134.1051 1.45
135.0813 C9H11O+ 1 135.0804 6.52
136.0845 C8[13]CH11O+ 1 136.0843 1.18
137.0607 C8H9O2+ 1 137.0597 7.15
137.0972 C9H13O+ 1 137.0961 8.1
138.0649 C8H10O2+ 1 138.0675 -19.2
139.0766 C8H11O2+ 1 139.0754 8.61
141.0708 C11H9+ 1 141.0699 6.85
142.0783 C11H10+ 1 142.0777 4.2
143.0862 C11H11+ 1 143.0855 4.72
144.0573 C10H8O+ 1 144.057 2.04
144.0916 C11H12+ 1 144.0934 -12.2
145.0653 C10H9O+ 1 145.0648 3.76
145.1021 C11H13+ 1 145.1012 6.3
146.0733 C10H10O+ 1 146.0726 4.81
146.1058 C10[13]CH13+ 1 146.1051 4.79
147.0809 C10H11O+ 1 147.0804 3.41
147.1169 C11H15+ 1 147.1168 0.39
148.0855 C9[13]CH11O+ 1 148.0843 8.05
148.1226 C11H16+ 1 148.1247 -13.74
149.0968 C10H13O+ 1 149.0961 4.79
150.1002 C10H14O+ 1 150.1039 -24.96
151.0765 C9H11O2+ 1 151.0754 7.3
151.1127 C10H15O+ 1 151.1117 6.38
152.0636 C12H8+ 1 152.0621 10.25
153.0712 C12H9+ 1 153.0699 8.65
154.0782 C12H10+ 1 154.0777 3.36
155.0859 C12H11+ 1 155.0855 2.65
156.0933 C12H12+ 1 156.0934 -0.62
157.0654 C11H9O+ 1 157.0648 4.04
157.1023 C12H13+ 1 157.1012 7.08
158.0734 C11H10O+ 1 158.0726 5.01
158.1063 C11[13]CH13+ 1 158.1051 7.62
159.0811 C11H11O+ 1 159.0804 4.1
159.1183 C12H15+ 1 159.1168 9.41
160.0869 C11H12O+ 1 160.0883 -8.71
160.1218 C12H16+ 1 160.1247 -17.64
161.0972 C11H13O+ 1 161.0961 6.73
162.1004 C10[13]CH13O+ 1 162.1 2.51
163.0759 C10H11O2+ 1 163.0754 3.47
163.1062 C10[13]CH14O+ 1 163.1078 -9.71
163.1132 C11H15O+ 1 163.1117 9.15
165.0713 C13H9+ 1 165.0699 8.44
165.0923 C10H13O2+ 1 165.091 8.09
166.0792 C13H10+ 1 166.0777 9.12
167.0864 C13H11+ 1 167.0855 5.34
168.0593 C12H8O+ 1 168.057 13.63
168.0928 C13H12+ 1 168.0934 -3.49
169.0658 C12H9O+ 1 169.0648 5.69
169.1019 C13H13+ 1 169.1012 4.57
170.0734 C12H10O+ 1 170.0726 4.52
170.1092 C13H14+ 1 170.109 1.25
171.0813 C12H11O+ 1 171.0804 5.09
171.1179 C13H15+ 1 171.1168 6.47
172.0888 C12H12O+ 1 172.0883 3.17
172.1204 C13H16+ 1 172.1247 -24.5
173.0968 C12H13O+ 1 173.0961 4.32
173.1329 C13H17+ 1 173.1325 2.27
174.1017 C11[13]CH13O+ 1 174.1 10.07
175.0763 C11H11O2+ 1 175.0754 5.59
175.1126 C12H15O+ 1 175.1117 4.97
176.1161 C12H16O+ 1 176.1196 -19.79
177.0923 C11H13O2+ 1 177.091 7.07
177.1278 C12H17O+ 1 177.1274 2.23
178.0788 C14H10+ 1 178.0777 6.31
178.0945 C11H14O2+ 1 178.0988 -24.42
179.086 C14H11+ 1 179.0855 2.61
179.1082 C11H15O2+ 1 179.1067 8.86
180.0937 C14H12+ 1 180.0934 2.04
181.0663 C13H9O+ 1 181.0648 8.34
181.1016 C14H13+ 1 181.1012 2.13
182.0733 C13H10O+ 1 182.0726 3.81
182.1078 C14H14+ 1 182.109 -6.48
183.0816 C13H11O+ 1 183.0804 6.27
183.1178 C14H15+ 1 183.1168 5.58
184.0896 C13H12O+ 1 184.0883 7.23
184.122 C14H16+ 1 184.1247 -14.22
185.0976 C13H13O+ 1 185.0961 7.94
186.101 C12[13]CH13O+ 1 186.1 5.13
187.1127 C13H15O+ 1 187.1117 5.32
188.1165 C12[13]CH15O+ 1 188.1156 4.67
189.0924 C12H13O2+ 1 189.091 7.25
189.1294 C13H17O+ 1 189.1274 10.79
190.079 C15H10+ 2 190.0777 6.97
190.0962 C11[13]CH13O2+ 1 190.0949 6.64
191.086 C15H11+ 1 191.0855 2.32
191.1446 C13H19O+ 1 191.143 7.98
192.0947 C15H12+ 2 192.0934 6.83
193.1023 C15H13+ 2 193.1012 5.9
194.0735 C14H10O+ 1 194.0726 4.42
194.1085 C15H14+ 1 194.109 -2.81
195.082 C14H11O+ 1 195.0804 8.18
195.1185 C15H15+ 2 195.1168 8.62
196.0892 C14H12O+ 1 196.0883 4.56
197.0967 C14H13O+ 1 197.0961 3.19
197.1334 C15H17+ 2 197.1325 4.85
198.1031 C14H14O+ 1 198.1039 -3.93
199.1131 C14H15O+ 1 199.1117 6.67
200.1179 C13[13]CH15O+ 1 200.1156 11.26
201.0939 C13H13O2+ 1 201.091 14.35
201.1285 C14H17O+ 1 201.1274 5.64
202.0791 C16H10+ 2 202.0777 7.06
202.1317 C14H18O+ 1 202.1352 -17.45
203.087 C16H11+ 2 203.0855 7.32
203.1432 C14H19O+ 1 203.143 0.71
204.0931 C16H12+ 1 204.0934 -1.22
205.1036 C16H13+ 2 205.1012 11.95
206.109 C16H14+ 1 206.109 -0.02
207.0834 C15H11O+ 1 207.0804 14.3
207.1169 C16H15+ 1 207.1168 0.56
208.0894 C15H12O+ 1 208.0883 5.51
208.1272 C16H16+ 2 208.1247 12.42
209.0973 C15H13O+ 1 209.0961 5.82
209.1345 C16H17+ 2 209.1325 9.59
210.1039 C15H14O+ 1 210.1039 0.09
211.1134 C15H15O+ 1 211.1117 7.88
212.118 C14[13]CH15O+ 1 212.1156 11.23
213.0924 C14H13O2+ 1 213.091 6.53
213.1291 C15H17O+ 1 213.1274 8.05
214.1344 C14[13]CH17O+ 1 214.1313 14.28
215.0858 C17H11+ 1 215.0855 1.24
215.109 C14H15O2+ 1 215.1067 10.76
216.0934 C17H12+ 1 216.0934 0.05
217.1014 C17H13+ 1 217.1012 0.87
218.1098 C17H14+ 2 218.109 3.46
219.0822 C16H11O+ 1 219.0804 8.07
219.1182 C17H15+ 2 219.1168 6.19
220.0895 C16H12O+ 1 220.0883 5.47
220.1255 C17H16+ 2 220.1247 3.75
221.0989 C16H13O+ 1 221.0961 12.57
221.1326 C17H17+ 1 221.1325 0.38
222.1049 C16H14O+ 1 222.1039 4.63
222.1379 C17H18+ 1 222.1403 -10.94
223.1125 C16H15O+ 1 223.1117 3.36
223.1491 C17H19+ 2 223.1481 4.21
224.1204 C16H16O+ 1 224.1196 3.54
225.129 C16H17O+ 1 225.1274 7.07
225.1664 C17H21+ 2 225.1638 11.69
226.1335 C16H18O+ 1 226.1352 -7.48
227.1105 C15H15O2+ 1 227.1067 16.89
227.1448 C16H19O+ 1 227.143 7.53
228.1491 C16H20O+ 1 228.1509 -7.8
229.1026 C18H13+ 2 229.1012 6.07
229.125 C15H17O2+ 1 229.1223 11.69
230.1094 C18H14+ 2 230.109 1.66
231.0836 C17H11O+ 1 231.0804 13.7
231.1186 C18H15+ 2 231.1168 7.69
231.139 C15H19O2+ 1 231.138 4.55
232.0901 C17H12O+ 1 232.0883 7.69
232.1252 C18H16+ 2 232.1247 2.41
233.0975 C17H13O+ 1 233.0961 6.07
233.133 C18H17+ 2 233.1325 2.17
234.1052 C17H14O+ 1 234.1039 5.44
234.1406 C18H18+ 2 234.1403 1.45
235.1136 C17H15O+ 1 235.1117 8.02
235.148 C18H19+ 1 235.1481 -0.66
236.1203 C17H16O+ 1 236.1196 3.31
236.1533 C18H20+ 1 236.156 -11.3
237.1287 C17H17O+ 1 237.1274 5.57
238.1363 C17H18O+ 1 238.1352 4.36
239.1062 C16H15O2+ 1 239.1067 -1.88
239.144 C17H19O+ 1 239.143 4.03
240.1509 C17H20O+ 1 240.1509 -0.06
241.1246 C16H17O2+ 1 241.1223 9.57
241.1596 C17H21O+ 1 241.1587 3.61
242.1641 C17H22O+ 1 242.1665 -10.05
243.1179 C19H15+ 2 243.1168 4.45
245.0976 C18H13O+ 1 245.0961 6.3
245.1346 C19H17+ 2 245.1325 8.67
246.1052 C18H14O+ 1 246.1039 5.31
246.1401 C19H18+ 2 246.1403 -0.71
247.1157 C18H15O+ 1 247.1117 15.84
247.1523 C12H23O5+ 2 247.154 -7
248.1217 C18H16O+ 1 248.1196 8.76
249.1289 C18H17O+ 1 249.1274 6.03
250.1375 C18H18O+ 1 250.1352 8.95
251.1086 C17H15O2+ 1 251.1067 7.87
251.1453 C18H19O+ 1 251.143 8.86
252.1126 C17H16O2+ 1 252.1145 -7.33
252.1493 C17[13]CH19O+ 1 252.1469 9.3
253.1262 C17H17O2+ 1 253.1223 15.53
253.1606 C18H21O+ 1 253.1587 7.39
254.1637 C17[13]CH21O+ 1 254.1626 4.2
255.1125 C20H15+ 1 255.1168 -17.08
255.1402 C17H19O2+ 1 255.138 8.89
255.175 C18H23O+ 1 255.1743 2.51
259.1143 C19H15O+ 1 259.1117 9.78
259.1502 C20H19+ 2 259.1481 7.98
260.1222 C19H16O+ 1 260.1196 10.2
261.129 C19H17O+ 1 261.1274 6.27
261.1663 C20H21+ 2 261.1638 9.82
262.1367 C19H18O+ 1 262.1352 5.49
263.1115 C18H15O2+ 1 263.1067 18.32
263.1448 C19H19O+ 1 263.143 6.63
263.1829 C13H27O5+ 2 263.1853 -9.19
264.1151 C18H16O2+ 1 264.1145 2.44
264.1506 C19H20O+ 1 264.1509 -0.99
265.1224 C18H17O2+ 1 265.1223 0.36
265.1609 C19H21O+ 1 265.1587 8.2
266.131 C18H18O2+ 1 266.1301 3.29
266.1643 C19H22O+ 1 266.1665 -8.19
267.1403 C18H19O2+ 1 267.138 8.67
267.1698 C18[13]CH22O+ 1 267.1704 -2.49
268.1471 C18H20O2+ 1 268.1458 4.98
269.151 C18H21O2+ 1 269.1536 -9.87
273.1308 C20H17O+ 1 273.1274 12.65
274.1363 C20H18O+ 1 274.1352 3.85
275.1471 C20H19O+ 1 275.143 14.68
276.1536 C20H20O+ 1 276.1509 9.76
277.1274 C19H17O2+ 1 277.1223 18.33
277.1621 C20H21O+ 1 277.1587 12.2
278.167 C20H22O+ 1 278.1665 1.64
279.1403 C19H19O2+ 1 279.138 8.57
279.1774 C20H23O+ 1 279.1743 10.97
280.1477 C19H20O2+ 1 280.1458 6.71
280.1838 C20H24O+ 1 280.1822 5.93
281.1888 C20H25O+ 1 281.19 -4.39
282.1919 C19[13]CH25O+ 1 282.1939 -7.05
287.1438 C21H19O+ 1 287.143 2.58
288.1525 C21H20O+ 1 288.1509 5.66
289.1583 C21H21O+ 1 289.1587 -1.2
290.1662 C21H22O+ 1 290.1665 -1.04
291.1381 C20H19O2+ 1 291.138 0.35
291.1767 C21H23O+ 1 291.1743 7.97
292.1798 C21H24O+ 1 292.1822 -7.98
293.1546 C20H21O2+ 1 293.1536 3.52
293.1915 C21H25O+ 1 293.19 5.08
294.164 C20H22O2+ 1 294.1614 8.74
294.1949 C21H26O+ 1 294.1978 -9.85
295.1691 C20H23O2+ 1 295.1693 -0.4
297.1535 C19H21O3+ 1 297.1485 16.92
303.176 C22H23O+ 1 303.1743 5.36
304.1839 C22H24O+ 1 304.1822 5.74
306.1641 C21H22O2+ 1 306.1614 8.87
308.1802 C21H24O2+ 1 308.1771 9.96
309.1862 C21H25O2+ 1 309.1849 4.25
311.1678 C20H23O3+ 1 311.1642 11.61
321.1874 C22H25O2+ 1 321.1849 7.65
322.194 C22H26O2+ 1 322.1927 3.85
339.1981 C22H27O3+ 1 339.1955 7.6
PK$NUM_PEAK: 261
PK$PEAK: m/z int. rel.int.
115.0552 4092 67
116.0609 548 9
117.0703 3132 51
119.0865 3808 62
120.0904 464 7
121.0656 17820 293
121.1018 1044 17
122.0685 1468 24
123.0815 1276 21
125.0607 844 13
127.0545 324 5
128.0625 4092 67
129.0704 3492 57
130.0777 1096 18
131.0496 1324 21
131.0861 7064 116
132.0572 748 12
132.0897 744 12
133.0653 1856 30
133.102 7372 121
134.07 420 6
134.1053 780 12
135.0813 42080 693
136.0845 3728 61
137.0607 2316 38
137.0972 972 16
138.0649 324 5
139.0766 884 14
141.0708 3064 50
142.0783 3192 52
143.0862 6016 99
144.0573 2300 37
144.0916 1276 21
145.0653 9808 161
145.1021 6556 108
146.0733 6204 102
146.1058 772 12
147.0809 8336 137
147.1169 1772 29
148.0855 1228 20
148.1226 340 5
149.0968 3384 55
150.1002 476 7
151.0765 504 8
151.1127 428 7
152.0636 816 13
153.0712 1088 17
154.0782 940 15
155.0859 2420 39
156.0933 1192 19
157.0654 1284 21
157.1023 4688 77
158.0734 6452 106
158.1063 708 11
159.0811 19260 317
159.1183 2648 43
160.0869 4344 71
160.1218 556 9
161.0972 60608 999
162.1004 7084 116
163.0759 368 6
163.1062 560 9
163.1132 600 9
165.0713 900 14
165.0923 1452 23
166.0792 1396 23
167.0864 1952 32
168.0593 336 5
168.0928 668 11
169.0658 1116 18
169.1019 2680 44
170.0734 1336 22
170.1092 992 16
171.0813 6208 102
171.1179 2132 35
172.0888 6388 105
172.1204 620 10
173.0968 13720 226
173.1329 1520 25
174.1017 1804 29
175.0763 404 6
175.1126 4100 67
176.1161 624 10
177.0923 2316 38
177.1278 328 5
178.0788 1516 24
178.0945 460 7
179.086 1716 28
179.1082 384 6
180.0937 856 14
181.0663 1396 23
181.1016 1812 29
182.0733 1012 16
182.1078 524 8
183.0816 2816 46
183.1178 1940 31
184.0896 1776 29
184.122 556 9
185.0976 44164 727
186.101 6572 108
187.1127 25944 427
188.1165 3336 54
189.0924 5476 90
189.1294 868 14
190.079 428 7
190.0962 776 12
191.086 876 14
191.1446 392 6
192.0947 792 13
193.1023 4548 74
194.0735 624 10
194.1085 1452 23
195.082 4864 80
195.1185 1780 29
196.0892 6932 114
197.0967 7736 127
197.1334 652 10
198.1031 2760 45
199.1131 8596 141
200.1179 1480 24
201.0939 600 9
201.1285 2456 40
202.0791 616 10
202.1317 460 7
203.087 720 11
203.1432 492 8
204.0931 920 15
205.1036 1368 22
206.109 1608 26
207.0834 692 11
207.1169 2096 34
208.0894 3396 55
208.1272 704 11
209.0973 12444 205
209.1345 1392 22
210.1039 7532 124
211.1134 38472 634
212.118 6452 106
213.0924 480 7
213.1291 7916 130
214.1344 1304 21
215.0858 412 6
215.109 348 5
216.0934 584 9
217.1014 664 10
218.1098 1316 21
219.0822 580 9
219.1182 1776 29
220.0895 1344 22
220.1255 2708 44
221.0989 2784 45
221.1326 1840 30
222.1049 7928 130
222.1379 476 7
223.1125 14428 237
223.1491 804 13
224.1204 6760 111
225.129 8360 137
225.1664 456 7
226.1335 2668 43
227.1105 784 12
227.1448 2640 43
228.1491 916 15
229.1026 340 5
229.125 376 6
230.1094 516 8
231.0836 500 8
231.1186 1376 22
231.139 1356 22
232.0901 556 9
232.1252 672 11
233.0975 1476 24
233.133 1452 23
234.1052 2048 33
234.1406 816 13
235.1136 6036 99
235.148 2036 33
236.1203 6292 103
236.1533 492 8
237.1287 11628 191
238.1363 10728 176
239.1062 560 9
239.144 6040 99
240.1509 2072 34
241.1246 364 5
241.1596 824 13
242.1641 348 5
243.1179 548 9
245.0976 1356 22
245.1346 404 6
246.1052 2292 37
246.1401 384 6
247.1157 1524 25
247.1523 368 6
248.1217 3144 51
249.1289 4960 81
250.1375 3056 50
251.1086 724 11
251.1453 11392 187
252.1126 712 11
252.1493 2520 41
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253.1606 12176 200
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255.1125 324 5
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259.1143 2396 39
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261.129 3512 57
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263.1829 3080 50
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265.1609 16416 270
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273.1308 2036 33
274.1363 1944 32
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276.1536 948 15
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278.167 1912 31
279.1403 2652 43
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311.1678 460 7
321.1874 540 8
322.194 364 5
339.1981 372 6
//
