ACCESSION: MSBNK-Eawag-EQ280702
RECORD_TITLE: FK-506; LC-ESI-QFT; MS2; CE: 30; 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 2807
CH$NAME: FK-506
CH$NAME: Tacrolimus
CH$NAME: (1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyc lo[22.3.1.0 4,9]octacos-18-ene-2,3,10,16-tetrone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C44H69NO12
CH$EXACT_MASS: 803.48198
CH$SMILES: CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
CH$IUPAC: InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
CH$LINK: CAS
104987-11-3
CH$LINK: PUBCHEM
CID:6473866
CH$LINK: INCHIKEY
QJJXYPPXXYFBGM-LJIGMGMYSA-N
CH$LINK: CHEMSPIDER
4976056
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 15.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.159
MS$FOCUSED_ION: PRECURSOR_M/Z 804.4893
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$SPLASH: splash10-001i-2961100000-3a02133494538ce81d72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.44
57.0335 C3H5O+ 1 57.0335 -0.37
57.0699 C4H9+ 1 57.0699 0.76
59.0492 C3H7O+ 1 59.0491 0.49
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 0.35
69.0335 C4H5O+ 1 69.0335 -0.6
69.0699 C5H9+ 1 69.0699 0.77
71.0128 C3H3O2+ 1 71.0128 0.06
71.0491 C4H7O+ 1 71.0491 0.12
74.0964 C4H12N+ 1 74.0964 -0.35
75.0441 C3H7O2+ 1 75.0441 0.72
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 0.53
82.0651 C5H8N+ 1 82.0651 -0.43
83.0491 C5H7O+ 1 83.0491 -0.02
83.0856 C6H11+ 1 83.0855 0.52
84.0808 C5H10N+ 1 84.0808 0.65
85.0648 C5H9O+ 1 85.0648 0.34
91.0542 C7H7+ 1 91.0542 -0.4
93.07 C7H9+ 1 93.0699 0.79
95.0493 C6H7O+ 1 95.0491 1.14
95.0856 C7H11+ 1 95.0855 0.66
97.0649 C6H9O+ 1 97.0648 0.81
97.1012 C7H13+ 1 97.1012 -0.17
99.0441 C5H7O2+ 1 99.0441 0.34
99.0805 C6H11O+ 1 99.0804 0.49
101.0598 C5H9O2+ 1 101.0597 0.93
105.0699 C8H9+ 1 105.0699 0.22
107.0493 C7H7O+ 1 107.0491 1.48
107.0856 C8H11+ 1 107.0855 0.5
109.0284 C6H5O2+ 1 109.0284 0.04
109.0649 C7H9O+ 1 109.0648 1
109.1013 C8H13+ 1 109.1012 0.85
110.0601 C6H8NO+ 1 110.06 0.82
111.044 C6H7O2+ 1 111.0441 -0.23
111.0805 C7H11O+ 1 111.0804 0.44
112.0757 C6H10NO+ 1 112.0757 0.35
113.0598 C6H9O2+ 1 113.0597 0.74
117.0698 C9H9+ 1 117.0699 -0.4
119.0492 C8H7O+ 1 119.0491 0.49
119.0856 C9H11+ 1 119.0855 0.61
121.0649 C8H9O+ 1 121.0648 0.82
121.1012 C9H13+ 1 121.1012 0.36
123.0442 C7H7O2+ 1 123.0441 1.25
123.0804 C8H11O+ 1 123.0804 0.07
123.1168 C9H15+ 1 123.1168 0.03
125.0597 C7H9O2+ 1 125.0597 -0.45
125.0961 C8H13O+ 1 125.0961 0.07
127.039 C6H7O3+ 1 127.039 0.15
127.0754 C7H11O2+ 1 127.0754 0.03
128.0707 C6H10NO2+ 1 128.0706 0.59
129.0699 C10H9+ 1 129.0699 0.1
130.0864 C6H12NO2+ 1 130.0863 0.88
131.0856 C10H11+ 1 131.0855 0.94
133.0647 C9H9O+ 1 133.0648 -0.54
133.1012 C10H13+ 1 133.1012 0.32
135.0442 C8H7O2+ 1 135.0441 0.92
135.0805 C9H11O+ 1 135.0804 0.36
135.1169 C10H15+ 1 135.1168 0.47
136.112 C9H14N+ 1 136.1121 -0.34
137.0599 C8H9O2+ 1 137.0597 1.05
137.0962 C9H13O+ 1 137.0961 0.57
137.1327 C10H17+ 1 137.1325 1.48
138.0554 C7H8NO2+ 1 138.055 2.86
139.0391 C7H7O3+ 1 139.039 0.79
139.0754 C8H11O2+ 1 139.0754 0.17
139.1117 C9H15O+ 1 139.1117 -0.59
140.0704 C7H10NO2+ 1 140.0706 -1.25
141.0547 C7H9O3+ 1 141.0546 0.21
141.0699 C11H9+ 1 141.0699 0.09
141.0913 C8H13O2+ 1 141.091 1.8
143.0856 C11H11+ 1 143.0855 0.58
145.1013 C11H13+ 1 145.1012 0.64
147.0805 C10H11O+ 1 147.0804 0.6
147.1169 C11H15+ 1 147.1168 0.56
149.0599 C9H9O2+ 1 149.0597 1.17
149.0961 C10H13O+ 1 149.0961 0.26
149.1327 C11H17+ 1 149.1325 1.23
150.0917 C9H12NO+ 1 150.0913 2.26
151.039 C8H7O3+ 1 151.039 0.33
151.0756 C9H11O2+ 1 151.0754 1.88
151.1118 C10H15O+ 1 151.1117 0.39
152.1071 C9H14NO+ 1 152.107 0.65
153.0547 C8H9O3+ 1 153.0546 0.45
153.091 C9H13O2+ 1 153.091 -0.11
155.0857 C12H11+ 1 155.0855 0.92
156.0655 C7H10NO3+ 1 156.0655 0.07
156.0937 C12H12+ 1 156.0934 2.29
157.0651 C11H9O+ 1 157.0648 1.9
157.1012 C12H13+ 1 157.1012 0.47
158.1095 C12H14+ 1 158.109 2.9
159.0803 C11H11O+ 1 159.0804 -0.64
159.117 C12H15+ 1 159.1168 0.9
161.0962 C11H13O+ 1 161.0961 0.8
161.1326 C12H17+ 1 161.1325 0.52
163.0753 C10H11O2+ 1 163.0754 -0.04
163.1118 C11H15O+ 1 163.1117 0.42
163.1481 C12H19+ 1 163.1481 0.14
164.1069 C10H14NO+ 1 164.107 -0.49
165.0548 C9H9O3+ 1 165.0546 1.33
165.0912 C10H13O2+ 1 165.091 1.42
165.1278 C11H17O+ 1 165.1274 2.29
167.0704 C9H11O3+ 1 167.0703 0.89
167.0859 C13H11+ 1 167.0855 2.53
167.1069 C10H15O2+ 1 167.1067 1.28
168.1017 C9H14NO2+ 1 168.1019 -1.22
168.1384 C10H18NO+ 1 168.1383 0.53
169.1013 C13H13+ 1 169.1012 0.49
170.1092 C13H14+ 1 170.109 1.05
171.0806 C12H11O+ 1 171.0804 0.75
171.1169 C13H15+ 1 171.1168 0.54
173.0963 C12H13O+ 1 173.0961 0.97
173.1326 C13H17+ 1 173.1325 0.71
175.0755 C11H11O2+ 1 175.0754 0.77
175.1118 C12H15O+ 1 175.1117 0.33
175.1482 C13H19+ 1 175.1481 0.59
176.1072 C11H14NO+ 1 176.107 1.36
177.0552 C10H9O3+ 1 177.0546 3.1
177.0912 C11H13O2+ 1 177.091 0.98
177.1274 C12H17O+ 1 177.1274 -0.18
178.0863 C10H12NO2+ 1 178.0863 0.14
179.0703 C10H11O3+ 1 179.0703 0.22
179.0854 C14H11+ 1 179.0855 -0.54
179.1068 C11H15O2+ 1 179.1067 0.58
179.1432 C12H19O+ 1 179.143 0.77
180.1019 C10H14NO2+ 1 180.1019 0.08
181.0863 C10H13O3+ 1 181.0859 1.82
181.1011 C14H13+ 1 181.1012 -0.42
181.1227 C11H17O2+ 1 181.1223 2.23
182.1181 C10H16NO2+ 1 182.1176 3.1
183.117 C14H15+ 1 183.1168 0.73
184.1247 C14H16+ 1 184.1247 0.32
185.0964 C13H13O+ 1 185.0961 1.45
185.1326 C14H17+ 1 185.1325 0.77
186.1405 C14H18+ 1 186.1403 1.28
187.0755 C12H11O2+ 1 187.0754 0.56
187.1118 C13H15O+ 1 187.1117 0.42
187.1482 C14H19+ 1 187.1481 0.28
189.091 C12H13O2+ 1 189.091 -0.03
189.1275 C13H17O+ 1 189.1274 0.41
190.1227 C12H16NO+ 1 190.1226 0.21
191.0702 C11H11O3+ 1 191.0703 -0.42
191.1068 C12H15O2+ 1 191.1067 0.7
191.143 C13H19O+ 1 191.143 -0.06
192.102 C11H14NO2+ 1 192.1019 0.34
193.0862 C11H13O3+ 1 193.0859 1.5
193.101 C15H13+ 1 193.1012 -0.76
194.1097 C15H14+ 1 194.109 3.44
195.117 C15H15+ 1 195.1168 0.84
196.0971 C10H14NO3+ 1 196.0968 1.33
196.1335 C11H18NO2+ 1 196.1332 1.6
197.081 C10H13O4+ 1 197.0808 1.04
197.0959 C14H13O+ 1 197.0961 -0.72
197.1325 C15H17+ 1 197.1325 0.27
199.0753 C13H11O2+ 1 199.0754 -0.23
199.1119 C14H15O+ 1 199.1117 0.54
199.1482 C15H19+ 1 199.1481 0.62
201.0911 C13H13O2+ 1 201.091 0.52
201.1275 C14H17O+ 1 201.1274 0.29
201.1635 C15H21+ 1 201.1638 -1.13
203.1072 C13H15O2+ 1 203.1067 2.73
203.1433 C14H19O+ 1 203.143 1.07
204.1018 C12H14NO2+ 1 204.1019 -0.71
205.0865 C12H13O3+ 1 205.0859 2.92
205.1225 C13H17O2+ 1 205.1223 0.94
205.1589 C14H21O+ 1 205.1587 1.11
206.1096 C16H14+ 1 206.109 2.8
206.1179 C12H16NO2+ 1 206.1176 1.62
207.1019 C12H15O3+ 1 207.1016 1.44
207.117 C16H15+ 1 207.1168 0.64
207.138 C13H19O2+ 1 207.138 0.45
208.097 C11H14NO3+ 1 208.0968 1.11
209.0963 C15H13O+ 1 209.0961 0.95
209.1328 C16H17+ 1 209.1325 1.5
210.1127 C11H16NO3+ 1 210.1125 1.14
210.14 C16H18+ 1 210.1403 -1.48
211.112 C15H15O+ 1 211.1117 1.13
211.1482 C16H19+ 1 211.1481 0.58
213.0911 C14H13O2+ 1 213.091 0.68
213.1276 C15H17O+ 1 213.1274 1.07
213.1639 C16H21+ 1 213.1638 0.48
214.1359 C15H18O+ 1 214.1352 2.96
215.107 C14H15O2+ 1 215.1067 1.74
215.1432 C15H19O+ 1 215.143 0.69
217.086 C13H13O3+ 1 217.0859 0.46
217.1224 C14H17O2+ 1 217.1223 0.62
217.1588 C15H21O+ 1 217.1587 0.45
218.1177 C13H16NO2+ 1 218.1176 0.66
218.167 C15H22O+ 1 218.1665 2.08
219.1018 C13H15O3+ 1 219.1016 1.18
219.1167 C17H15+ 1 219.1168 -0.76
219.1381 C14H19O2+ 1 219.138 0.52
219.1746 C15H23O+ 1 219.1743 0.95
220.097 C12H14NO3+ 1 220.0968 0.73
221.1329 C17H17+ 1 221.1325 2
221.1538 C14H21O2+ 1 221.1536 0.79
222.1128 C12H16NO3+ 1 222.1125 1.53
223.1121 C16H15O+ 1 223.1117 1.52
223.1482 C17H19+ 1 223.1481 0.42
224.1283 C12H18NO3+ 1 224.1281 0.85
225.0912 C15H13O2+ 1 225.091 0.95
225.1274 C16H17O+ 1 225.1274 -0.18
225.1638 C17H21+ 1 225.1638 0.32
226.1075 C11H16NO4+ 1 226.1074 0.69
226.1348 C16H18O+ 1 226.1352 -1.71
227.1068 C15H15O2+ 1 227.1067 0.5
227.1432 C16H19O+ 1 227.143 0.87
227.1795 C17H23+ 1 227.1794 0.32
228.152 C16H20O+ 1 228.1509 4.79
229.1224 C15H17O2+ 1 229.1223 0.28
229.1588 C16H21O+ 1 229.1587 0.39
231.1383 C15H19O2+ 1 231.138 1.31
231.1748 C16H23O+ 1 231.1743 2.03
232.1338 C14H18NO2+ 1 232.1332 2.78
233.1183 C14H17O3+ 1 233.1172 4.67
233.1326 C18H17+ 1 233.1325 0.48
233.1538 C15H21O2+ 1 233.1536 0.74
234.1127 C13H16NO3+ 1 234.1125 0.81
235.1119 C17H15O+ 1 235.1117 0.63
235.1481 C18H19+ 1 235.1481 -0.2
236.092 C12H14NO4+ 1 236.0917 1.21
236.1285 C13H18NO3+ 1 236.1281 1.44
237.0914 C16H13O2+ 1 237.091 1.45
237.1271 C17H17O+ 1 237.1274 -1.36
237.1639 C18H21+ 1 237.1638 0.43
238.1077 C12H16NO4+ 1 238.1074 1.37
239.1067 C16H15O2+ 1 239.1067 0.27
239.1428 C17H19O+ 1 239.143 -1.18
239.1796 C18H23+ 1 239.1794 0.76
241.1223 C16H17O2+ 1 241.1223 0.1
241.1588 C17H21O+ 1 241.1587 0.57
243.1375 C16H19O2+ 1 243.138 -1.71
243.1742 C17H23O+ 1 243.1743 -0.58
245.1322 C19H17+ 1 245.1325 -1.25
245.1538 C16H21O2+ 1 245.1536 0.67
246.1128 C14H16NO3+ 1 246.1125 1.18
247.1484 C19H19+ 1 247.1481 0.94
248.0921 C13H14NO4+ 1 248.0917 1.35
248.1283 C14H18NO3+ 1 248.1281 0.61
249.1639 C19H21+ 1 249.1638 0.37
250.1074 C13H16NO4+ 1 250.1074 0.06
251.1067 C17H15O2+ 1 251.1067 0.1
251.1433 C18H19O+ 1 251.143 0.99
251.1793 C19H23+ 1 251.1794 -0.63
253.1224 C17H17O2+ 1 253.1223 0.45
253.1588 C18H21O+ 1 253.1587 0.47
254.1025 C12H16NO5+ 1 254.1023 0.83
255.1372 C17H19O2+ 1 255.138 -2.77
255.1746 C18H23O+ 1 255.1743 0.82
257.1177 C16H17O3+ 1 257.1172 2.02
257.1536 C17H21O2+ 1 257.1536 0.09
257.1903 C18H25O+ 1 257.19 1.24
259.1478 C20H19+ 1 259.1481 -1.11
259.1697 C17H23O2+ 1 259.1693 1.79
261.1641 C20H21+ 1 261.1638 1.16
262.1076 C14H16NO4+ 1 262.1074 0.9
263.1428 C19H19O+ 1 263.143 -0.99
263.1644 C16H23O3+ 1 263.1642 1.06
263.1795 C20H23+ 1 263.1794 0.35
265.1588 C19H21O+ 1 265.1587 0.52
265.1954 C20H25+ 1 265.1951 1.18
266.1024 C13H16NO5+ 1 266.1023 0.53
267.1381 C18H19O2+ 1 267.138 0.5
267.1744 C19H23O+ 1 267.1743 0.33
269.1535 C18H21O2+ 1 269.1536 -0.4
269.191 C19H25O+ 1 269.19 3.78
273.1635 C21H21+ 1 273.1638 -0.94
275.1432 C20H19O+ 1 275.143 0.68
275.1797 C21H23+ 1 275.1794 0.99
277.1223 C19H17O2+ 1 277.1223 0.09
277.159 C20H21O+ 1 277.1587 1.04
277.1957 C21H25+ 1 277.1951 2.43
278.1023 C14H16NO5+ 1 278.1023 0.04
279.1744 C20H23O+ 1 279.1743 0.17
280.1183 C14H18NO5+ 1 280.1179 1.36
281.1902 C20H25O+ 1 281.19 0.78
283.1695 C19H23O2+ 1 283.1693 0.82
285.185 C19H25O2+ 1 285.1849 0.19
286.1441 C17H20NO3+ 1 286.1438 1.15
289.1588 C21H21O+ 1 289.1587 0.44
289.1954 C22H25+ 1 289.1951 0.94
290.1022 C15H16NO5+ 1 290.1023 -0.2
291.1744 C21H23O+ 1 291.1743 0.37
291.2108 C22H27+ 1 291.2107 0.11
292.1178 C15H18NO5+ 1 292.1179 -0.37
293.1538 C20H21O2+ 1 293.1536 0.73
293.1899 C21H25O+ 1 293.19 -0.25
294.1334 C15H20NO5+ 1 294.1336 -0.64
295.1704 C20H23O2+ 1 295.1693 3.84
297.1848 C20H25O2+ 1 297.1849 -0.46
299.2006 C20H27O2+ 1 299.2006 0.18
301.1942 C23H25+ 1 301.1951 -2.78
303.211 C23H27+ 1 303.2107 1
304.1172 C16H18NO5+ 1 304.1179 -2.5
304.1547 C17H22NO4+ 1 304.1543 1.17
306.134 C16H20NO5+ 1 306.1336 1.34
307.206 C22H27O+ 1 307.2056 1.26
309.185 C21H25O2+ 1 309.1849 0.43
309.2208 C22H29O+ 1 309.2213 -1.49
310.1281 C15H20NO6+ 1 310.1285 -1.46
311.1644 C20H23O3+ 1 311.1642 0.77
313.2159 C21H29O2+ 1 313.2162 -0.98
315.1954 C20H27O3+ 1 315.1955 -0.26
317.2113 C20H29O3+ 1 317.2111 0.56
319.1694 C22H23O2+ 1 319.1693 0.54
321.221 C23H29O+ 1 321.2213 -0.78
322.1288 C16H20NO6+ 1 322.1285 0.86
327.1955 C21H27O3+ 1 327.1955 0.21
329.1747 C20H25O4+ 1 329.1747 -0.2
331.2428 C25H31+ 1 331.242 2.48
332.1496 C18H22NO5+ 1 332.1492 0.94
336.1442 C17H22NO6+ 1 336.1442 -0.01
337.1799 C22H25O3+ 1 337.1798 0.15
338.1587 C17H24NO6+ 2 338.1598 -3.21
339.1598 C21H23O4+ 1 339.1591 2.11
343.1904 C21H27O4+ 1 343.1904 0.16
346.1653 C19H24NO5+ 1 346.1649 1.16
349.2525 C25H33O+ 1 349.2526 -0.26
355.1907 C22H27O4+ 1 355.1904 0.83
362.1603 C19H24NO6+ 1 362.1598 1.26
368.1857 C22H26NO4+ 1 368.1856 0.26
372.1799 C21H26NO5+ 1 372.1805 -1.8
375.2166 C22H31O5+ 1 375.2166 -0.08
386.1954 C22H28NO5+ 2 386.1962 -2.02
394.2381 C25H32NO3+ 1 394.2377 1.17
399.2896 C26H39O3+ 1 399.2894 0.47
404.222 C26H30NO3+ 1 404.222 0.05
407.2928 C28H39O2+ 1 407.2945 -4.12
412.2483 C25H34NO4+ 1 412.2482 0.16
413.2665 C24H35N3O3+ 2 413.2673 -1.94
414.2699 C18H40NO9+ 1 414.2698 0.44
422.2327 C26H32NO4+ 1 422.2326 0.34
424.2473 C26H34NO4+ 2 424.2482 -2.23
426.2649 C26H36NO4+ 1 426.2639 2.45
440.2434 C26H34NO5+ 1 440.2431 0.55
448.2483 C28H34NO4+ 1 448.2482 0.06
450.2282 C27H32NO5+ 1 450.2275 1.44
458.29 C27H40NO5+ 1 458.2901 -0.22
465.246 C25H37O8+ 2 465.2483 -4.85
466.2596 C28H36NO5+ 1 466.2588 1.76
468.2379 C27H34NO6+ 1 468.2381 -0.41
470.2906 C28H40NO5+ 1 470.2901 1.08
472.2697 C27H38NO6+ 1 472.2694 0.8
476.2991 C24H44O9+ 2 476.298 2.24
479.2942 C34H39O2+ 1 479.2945 -0.47
480.2746 C29H38NO5+ 1 480.2744 0.4
482.2541 C28H36NO6+ 1 482.2537 0.82
484.2692 C28H38NO6+ 1 484.2694 -0.24
486.2844 C28H40NO6+ 2 486.285 -1.35
488.3012 C28H42NO6+ 1 488.3007 1.18
494.2526 C29H36NO6+ 2 494.2537 -2.29
498.284 C29H40NO6+ 2 498.285 -2
500.2638 C28H38NO7+ 2 500.2643 -0.92
502.3152 C29H44NO6+ 2 502.3163 -2.18
504.2962 C28H42NO7+ 1 504.2956 1.31
511.3206 C35H43O3+ 1 511.3207 -0.06
512.2629 C29H38NO7+ 2 512.2643 -2.69
512.3007 C30H42NO6+ 1 512.3007 0.15
514.2795 C29H40NO7+ 2 514.2799 -0.81
514.3163 C30H44NO6+ 1 514.3163 -0.01
516.297 C29H42NO7+ 1 516.2956 2.81
526.2795 C30H40NO7+ 2 526.2799 -0.76
529.3307 C35H45O4+ 1 529.3312 -1.05
530.3103 C30H44NO7+ 2 530.3112 -1.75
532.2921 C29H42NO8+ 1 532.2905 3.04
544.2904 C30H42NO8+ 2 544.2905 -0.25
548.3199 C30H46NO8+ 2 548.3218 -3.44
558.3067 C31H44NO8+ 1 558.3061 1.09
561.3575 C36H49O5+ 2 561.3575 0.14
576.3161 C31H46NO9+ 2 576.3167 -1.02
579.3665 C36H51O6+ 1 579.368 -2.55
658.4097 C41H56NO6+ 2 658.4102 -0.84
672.4301 C35H62NO11+ 1 672.4317 -2.47
700.4212 C43H58NO7+ 2 700.4208 0.63
706.4677 C43H64NO7+ 2 706.4677 -0.07
736.4414 C43H62NO9+ 2 736.4419 -0.72
768.467 C44H66NO10+ 1 768.4681 -1.44
PK$NUM_PEAK: 378
PK$PEAK: m/z int. rel.int.
56.0495 2772.7 9
57.0335 816.4 2
57.0699 1591.9 5
59.0492 2977.5 10
65.0386 676.3 2
67.0542 10753.9 37
69.0335 14259.3 50
69.0699 9616.8 33
71.0128 1538.2 5
71.0491 9921.9 35
74.0964 1164.2 4
75.0441 847.2 2
79.0542 17762 62
81.0699 27639.6 97
82.0651 3059.7 10
83.0491 10780.7 38
83.0856 3109.9 10
84.0808 283148.7 999
85.0648 36271.6 127
91.0542 12409 43
93.07 32258.9 113
95.0493 19081.1 67
95.0856 40008 141
97.0649 16216 57
97.1012 958.5 3
99.0441 2484.9 8
99.0805 6977.3 24
101.0598 1521.3 5
105.0699 28770.6 101
107.0493 6844.5 24
107.0856 53587.4 189
109.0284 43666.5 154
109.0649 24886.1 87
109.1013 19130 67
110.0601 19118.2 67
111.044 5003 17
111.0805 50491.8 178
112.0757 3001.1 10
113.0598 3216.2 11
117.0698 5784.5 20
119.0492 3494.1 12
119.0856 39258.3 138
121.0649 13975.4 49
121.1012 24628.5 86
123.0442 8333.4 29
123.0804 20061.1 70
123.1168 1620.7 5
125.0597 9910.7 34
125.0961 6403 22
127.039 3695.5 13
127.0754 4024 14
128.0707 84544.3 298
129.0699 9221.3 32
130.0864 162719.5 574
131.0856 26418.1 93
133.0647 5687.7 20
133.1012 37230.4 131
135.0442 4201.6 14
135.0805 18917.6 66
135.1169 41412.5 146
136.112 1502.5 5
137.0599 9742.8 34
137.0962 13498.5 47
137.1327 6321.5 22
138.0554 920.9 3
139.0391 4963.5 17
139.0754 8473.2 29
139.1117 5444.4 19
140.0704 2791.1 9
141.0547 2663 9
141.0699 2787.6 9
141.0913 2688.5 9
143.0856 30593.3 107
145.1013 55466.7 195
147.0805 14170.9 49
147.1169 30121.5 106
149.0599 7354.6 25
149.0961 18110.9 63
149.1327 6947.4 24
150.0917 968.5 3
151.039 3598.3 12
151.0756 8507.2 30
151.1118 11138.2 39
152.1071 17142.5 60
153.0547 8946.7 31
153.091 5081.7 17
155.0857 4881.6 17
156.0655 6835.4 24
156.0937 3524 12
157.0651 3385.4 11
157.1012 25806.4 91
158.1095 917.4 3
159.0803 7541.3 26
159.117 40901.1 144
161.0962 24510.5 86
161.1326 69181.3 244
163.0753 8751.4 30
163.1118 27042 95
163.1481 8361.4 29
164.1069 717.7 2
165.0548 4176.5 14
165.0912 6543.7 23
165.1278 5403.9 19
167.0704 3027.2 10
167.0859 1635.1 5
167.1069 6019.1 21
168.1017 1244.2 4
168.1384 1353 4
169.1013 19132.7 67
170.1092 804 2
171.0806 9511.1 33
171.1169 140902.1 497
173.0963 15619.5 55
173.1326 38945.2 137
175.0755 13796.3 48
175.1118 15437.4 54
175.1482 21090.8 74
176.1072 710.2 2
177.0552 1030.7 3
177.0912 9374.2 33
177.1274 10546 37
178.0863 986.4 3
179.0703 4705.8 16
179.0854 866.1 3
179.1068 6315.4 22
179.1432 9254.2 32
180.1019 35070.3 123
181.0863 1206.2 4
181.1011 8474.1 29
181.1227 5245.4 18
182.1181 685.4 2
183.117 22820.2 80
184.1247 947.8 3
185.0964 7685.2 27
185.1326 64131 226
186.1405 1215.2 4
187.0755 2935.5 10
187.1118 16775.1 59
187.1482 36789.5 129
189.091 18314.5 64
189.1275 87217.4 307
190.1227 2582.1 9
191.0702 1481.2 5
191.1068 5221.7 18
191.143 10616 37
192.102 86117.4 303
193.0862 3289.9 11
193.101 6812.2 24
194.1097 1013.9 3
195.117 21570.1 76
196.0971 4592 16
196.1335 10410.2 36
197.081 3802.6 13
197.0959 4412.2 15
197.1325 24673.4 87
199.0753 2872.7 10
199.1119 13710.7 48
199.1482 28789.4 101
201.0911 3928.5 13
201.1275 23780.6 83
201.1635 7680.7 27
203.1072 4804.6 16
203.1433 63243 223
204.1018 1663.6 5
205.0865 2619.7 9
205.1225 6093.5 21
205.1589 4858 17
206.1096 748.6 2
206.1179 6951.5 24
207.1019 3569 12
207.117 18325.6 64
207.138 19804.5 69
208.097 56450.3 199
209.0963 3665.6 12
209.1328 15441.4 54
210.1127 14701.2 51
210.14 916.1 3
211.112 19448.1 68
211.1482 12436.5 43
213.0911 2752.5 9
213.1276 50052.4 176
213.1639 13096.7 46
214.1359 822.7 2
215.107 5949.2 20
215.1432 27100.2 95
217.086 2894.7 10
217.1224 5615.4 19
217.1588 14749.6 52
218.1177 4053.5 14
218.167 4356.8 15
219.1018 3188.7 11
219.1167 752.8 2
219.1381 4186.6 14
219.1746 10415.4 36
220.097 85455 301
221.1329 6818.9 24
221.1538 36088.6 127
222.1128 5884.8 20
223.1121 7297 25
223.1482 17727 62
224.1283 28290.6 99
225.0912 1332.4 4
225.1274 11895.6 41
225.1638 9506.4 33
226.1075 4483.2 15
226.1348 801.7 2
227.1068 4067.1 14
227.1432 16103.1 56
227.1795 15905 56
228.152 984 3
229.1224 14430.5 50
229.1588 11028.1 38
231.1383 23912.1 84
231.1748 5381 18
232.1338 5347.4 18
233.1183 814.2 2
233.1326 3596.4 12
233.1538 5745.2 20
234.1127 101297.5 357
235.1119 3300 11
235.1481 5663.7 19
236.092 17360.1 61
236.1285 9166.1 32
237.0914 2865.3 10
237.1271 6229.9 21
237.1639 17615.4 62
238.1077 15129.1 53
239.1067 7408.7 26
239.1428 7695.9 27
239.1796 13838.1 48
241.1223 6195.7 21
241.1588 13862.8 48
243.1375 2791.1 9
243.1742 5442.6 19
245.1322 1157.9 4
245.1538 12764.2 45
246.1128 7447.5 26
247.1484 11380.1 40
248.0921 17894.9 63
248.1283 5424.6 19
249.1639 37321.8 131
250.1074 6170.5 21
251.1067 1011.4 3
251.1433 5929.8 20
251.1793 6405.4 22
253.1224 4086.7 14
253.1588 8601.6 30
254.1025 39119.2 138
255.1372 2541.5 8
255.1746 29425.1 103
257.1177 5376.2 18
257.1536 2920.4 10
257.1903 8613.6 30
259.1478 1517.3 5
259.1697 3685 13
261.1641 5191.9 18
262.1076 19839.2 69
263.1428 2549.7 8
263.1644 6207.1 21
263.1795 7298.7 25
265.1588 44889.2 158
265.1954 3754.6 13
266.1024 66196.1 233
267.1381 4156.5 14
267.1744 28990.9 102
269.1535 4529.9 15
269.191 5197.8 18
273.1635 2642.9 9
275.1432 5998.7 21
275.1797 3934.9 13
277.1223 1013.6 3
277.159 5398.5 19
277.1957 1277.6 4
278.1023 6475.4 22
279.1744 5458 19
280.1183 5968.9 21
281.1902 16380.2 57
283.1695 45004.6 158
285.185 16137.6 56
286.1441 6269.2 22
289.1588 1018.4 3
289.1954 5918.5 20
290.1022 1552.9 5
291.1744 8027.4 28
291.2108 3739.2 13
292.1178 5046.1 17
293.1538 41187.7 145
293.1899 3288.3 11
294.1334 1528.9 5
295.1704 8810.9 31
297.1848 5357.4 18
299.2006 11852.2 41
301.1942 1988.4 7
303.211 3366.2 11
304.1172 5434.6 19
304.1547 2843.3 10
306.134 7407.5 26
307.206 5792.7 20
309.185 13511.6 47
309.2208 1049.9 3
310.1281 3063.1 10
311.1644 37190.8 131
313.2159 1354.2 4
315.1954 7636.6 26
317.2113 9590 33
319.1694 11789.4 41
321.221 2728.8 9
322.1288 1360.5 4
327.1955 14630.7 51
329.1747 10012.2 35
331.2428 1646.4 5
332.1496 15530.2 54
336.1442 1612.4 5
337.1799 17321.3 61
338.1587 1171.6 4
339.1598 10404 36
343.1904 15273.4 53
346.1653 4448.2 15
349.2525 7448.1 26
355.1907 10162.4 35
362.1603 3797.9 13
368.1857 1089.2 3
372.1799 1141.5 4
375.2166 8032.9 28
386.1954 6463.4 22
394.2381 23868.7 84
399.2896 5735.6 20
404.222 5021.1 17
407.2928 788.5 2
412.2483 4744.5 16
413.2665 66747.6 235
414.2699 62224.8 219
422.2327 26647.2 94
424.2473 1093.6 3
426.2649 6903.3 24
440.2434 11265.1 39
448.2483 2719.7 9
450.2282 2904.8 10
458.29 10083.9 35
465.246 981.6 3
466.2596 8325.6 29
468.2379 6362.6 22
470.2906 6070.7 21
472.2697 3181.1 11
476.2991 807 2
479.2942 5497.3 19
480.2746 954.5 3
482.2541 980.2 3
484.2692 2971.7 10
486.2844 10258.4 36
488.3012 4858.5 17
494.2526 1570.2 5
498.284 2606.3 9
500.2638 9726.1 34
502.3152 5384.8 18
504.2962 2575.7 9
511.3206 1420 5
512.2629 3235.8 11
512.3007 3791.9 13
514.2795 2937.5 10
514.3163 9309.9 32
516.297 1445.4 5
526.2795 1067.4 3
529.3307 3017 10
530.3103 5148.8 18
532.2921 5573.3 19
544.2904 1544.9 5
548.3199 889.6 3
558.3067 7041.7 24
561.3575 1283.5 4
576.3161 3464.6 12
579.3665 1455.1 5
658.4097 913.2 3
672.4301 1032.3 3
700.4212 1077.3 3
706.4677 4406.4 15
736.4414 1456.3 5
768.467 1383.2 4
//
