ACCESSION: MSBNK-Athens_Univ-AU117210
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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 1172
CH$NAME: Colchicine
CH$NAME: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H25NO6
CH$EXACT_MASS: 399.1681875
CH$SMILES: C/C(=N\[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)OC)/O
CH$IUPAC: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
CH$LINK: CAS
30512-31-3
CH$LINK: CHEBI
27882
CH$LINK: PUBCHEM
CID:6167
CH$LINK: INCHIKEY
IAKHMKGGTNLKSZ-INIZCTEOSA-N
CH$LINK: CHEMSPIDER
5933
CH$LINK: COMPTOX
DTXSID5024845
AC$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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.017 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 400.177
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755
MS$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$SPLASH: splash10-03ea-0095000000-938993c5c125c9590be6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0499 C8H7O+ 1 119.0491 6.31
123.0446 C7H7O2+ 1 123.0441 4.19
130.0646 C9H8N+ 2 130.0651 -3.92
131.0495 C9H7O+ 1 131.0491 3.11
132.0547 C9H8O+ 1 132.057 -17.47
133.0526 C8H7NO+ 2 133.0522 3.04
133.0636 C9H9O+ 1 133.0648 -9.07
136.0769 C8H10NO+ 1 136.0757 9.1
137.0597 C8H9O2+ 1 137.0597 -0.36
138.0573 C7H8NO2+ 1 138.055 16.96
138.0642 C8H10O2+ 1 138.0675 -24.33
145.0645 C10H9O+ 1 145.0648 -1.9
146.062 C9H8NO+ 1 146.06 13.65
147.0443 C9H7O2+ 1 147.0441 2
147.0675 C9H9NO+ 2 147.0679 -2.73
148.0526 C9H8O2+ 1 148.0519 4.98
148.075 C9H10NO+ 2 148.0757 -4.92
149.0599 C9H9O2+ 1 149.0597 1.31
150.0547 C8H8NO2+ 2 150.055 -1.51
151.076 C9H11O2+ 1 151.0754 3.95
152.0705 C8H10NO2+ 2 152.0706 -0.53
153.0723 C12H9+ 2 153.0699 16.13
155.0701 C8H11O3+ 2 155.0703 -0.92
158.0615 C10H8NO+ 1 158.06 9.42
159.0441 C10H7O2+ 1 159.0441 0.33
160.0523 C10H8O2+ 1 160.0519 2.53
160.0753 C10H10NO+ 2 160.0757 -2.54
161.059 C10H9O2+ 1 161.0597 -4.34
161.0811 C7H13O4+ 2 161.0808 1.34
162.0565 C9H8NO2+ 1 162.055 9.33
162.0658 C10H10O2+ 1 162.0675 -10.87
162.09 C10H12NO+ 2 162.0913 -8.09
163.0743 C10H11O2+ 1 163.0754 -6.35
164.0713 C9H10NO2+ 2 164.0706 4.01
165.0783 C9H11NO2+ 2 165.0784 -0.9
166.0621 C9H10O3+ 2 166.0624 -1.94
166.0839 C6H14O5+ 2 166.0836 1.78
167.0697 C9H11O3+ 2 167.0703 -3.27
167.0856 C13H11+ 1 167.0855 0.6
168.0763 C9H12O3+ 1 168.0781 -10.65
172.0742 C8H12O4+ 2 172.073 7.19
173.06 C11H9O2+ 1 173.0597 1.78
173.0861 C11H11NO+ 2 173.0835 14.71
174.0662 C11H10O2+ 1 174.0675 -7.53
174.0904 C11H12NO+ 2 174.0913 -5.42
175.064 C10H9NO2+ 2 175.0628 7.08
175.0735 C11H11O2+ 1 175.0754 -10.42
176.0714 C10H10NO2+ 2 176.0706 4.34
177.0545 C10H9O3+ 2 177.0546 -0.85
177.0756 C7H13O5+ 2 177.0757 -0.9
177.0887 C11H13O2+ 1 177.091 -13.3
178.0611 C10H10O3+ 2 178.0624 -7.3
178.0784 C14H10+ 1 178.0777 3.84
179.0702 C10H11O3+ 2 179.0703 -0.16
180.0771 C10H12O3+ 2 180.0781 -5.55
181.0644 C13H9O+ 1 181.0648 -2.31
181.0858 C10H13O3+ 2 181.0859 -0.84
182.0742 C13H10O+ 2 182.0726 8.43
182.0894 C9[13]CH13O3+ 1 182.0898 -2.25
183.08 C13H11O+ 1 183.0804 -2.6
187.074 C12H11O2+ 1 187.0754 -7.22
188.0825 C12H12O2+ 1 188.0832 -3.52
189.0784 C11H11NO2+ 2 189.0784 -0.09
189.0886 C12H13O2+ 1 189.091 -12.91
190.0639 C14H8N+ 2 190.0651 -6.61
190.0866 C11H12NO2+ 2 190.0863 1.76
191.0703 C11H11O3+ 2 191.0703 0.35
191.0868 C15H11+ 2 191.0855 6.44
192.0658 C10H10NO3+ 2 192.0655 1.26
192.0759 C11H12O3+ 1 192.0781 -11.32
192.0929 C15H12+ 1 192.0934 -2.19
193.0737 C10H11NO3+ 2 193.0733 1.81
193.1005 C15H13+ 1 193.1012 -3.65
194.0747 C14H10O+ 2 194.0726 10.87
194.0938 C11H14O3+ 2 194.0937 0.04
195.0807 C14H11O+ 1 195.0804 1.11
195.1019 C11H15O3+ 2 195.1016 1.49
196.0878 C14H12O+ 1 196.0883 -2.18
197.0604 C13H9O2+ 1 197.0597 3.3
197.0965 C14H13O+ 1 197.0961 2.09
198.0674 C13H10O2+ 1 198.0675 -0.67
199.0756 C13H11O2+ 1 199.0754 1.36
200.0756 C12H10NO2+ 1 200.0706 24.9
201.0809 C12H11NO2+ 1 201.0784 12.43
202.0631 C12H10O3+ 2 202.0624 3.02
202.0859 C12H12NO2+ 2 202.0863 -1.96
203.0688 C12H11O3+ 2 203.0703 -7.11
203.0937 C12H13NO2+ 2 203.0941 -1.74
204.0653 C11H10NO3+ 2 204.0655 -0.89
204.0982 C11[13]CH13NO2+ 1 204.098 0.91
205.0704 C8H13O6+ 2 205.0707 -1.1
205.0857 C12H13O3+ 2 205.0859 -1.09
206.0793 C8H14O6+ 2 206.0785 3.71
206.0928 C12H14O3+ 2 206.0937 -4.5
207.0809 C15H11O+ 1 207.0804 2.2
207.1014 C12H15O3+ 2 207.1016 -1.02
208.0516 C14H8O2+ 1 208.0519 -1.19
208.0861 C15H12O+ 2 208.0883 -10.56
208.1047 C11[13]CH15O3+ 1 208.1055 -3.59
209.06 C14H9O2+ 1 209.0597 1.26
209.0961 C15H13O+ 1 209.0961 -0.05
209.1206 C15H15N+ 3 209.1199 3.35
210.068 C14H10O2+ 1 210.0675 2.35
210.1001 C7H16NO6+ 2 210.0972 13.76
211.0749 C14H11O2+ 1 211.0754 -2.16
211.1112 C15H15O+ 1 211.1117 -2.56
212.0819 C14H12O2+ 1 212.0832 -6.17
213.089 C14H13O2+ 1 213.091 -9.33
214.0995 C14H14O2+ 1 214.0988 3.18
215.0701 C13H11O3+ 2 215.0703 -0.71
216.079 C13H12O3+ 2 216.0781 4.05
217.0678 C9H13O6+ 2 217.0707 -13.13
217.0859 C13H13O3+ 2 217.0859 -0.09
218.0793 C9H14O6+ 2 218.0785 3.92
219.0876 C9H15O6+ 2 219.0863 6.01
220.0931 C9H16O6+ 3 220.0941 -4.56
221.0591 C15H9O2+ 1 221.0597 -2.9
221.0963 C16H13O+ 1 221.0961 1.15
222.0679 C15H10O2+ 1 222.0675 1.88
222.1096 C9H18O6+ 2 222.1098 -0.89
223.0757 C15H11O2+ 1 223.0754 1.43
223.1105 C16H15O+ 2 223.1117 -5.48
224.0823 C15H12O2+ 1 224.0832 -3.91
224.108 C15H14NO+ 3 224.107 4.43
225.055 C14H9O3+ 2 225.0546 1.9
225.0896 C15H13O2+ 1 225.091 -6.38
226.0621 C14H10O3+ 2 226.0624 -1.74
226.0979 C15H14O2+ 1 226.0988 -3.97
227.0704 C14H11O3+ 2 227.0703 0.75
227.1061 C15H15O2+ 1 227.1067 -2.54
228.0747 C13[13]CH11O3+ 1 228.0742 2.46
228.1069 C14[13]CH15O2+ 1 228.1106 -16.26
229.0831 C14H13O3+ 2 229.0859 -12.43
230.0831 C13H12NO3+ 2 230.0812 8.44
230.0936 C14H14O3+ 2 230.0937 -0.71
231.1007 C14H15O3+ 2 231.1016 -3.63
232.0724 C13H12O4+ 2 232.073 -2.77
232.0981 C13H14NO3+ 2 232.0968 5.51
233.0599 C16H9O2+ 1 233.0597 0.78
233.0827 C16H11NO+ 2 233.0835 -3.42
233.1017 C10H17O6+ 3 233.102 -1.09
234.0666 C16H10O2+ 1 234.0675 -4.02
234.092 C16H12NO+ 3 234.0913 3.01
234.1127 C13H16NO3+ 2 234.1125 0.96
235.0753 C16H11O2+ 1 235.0754 -0.05
235.0973 C13H15O4+ 2 235.0965 3.28
235.1184 C12[13]CH16NO3+ 1 235.1164 8.73
236.0817 C16H12O2+ 1 236.0832 -6.11
236.1055 C13H16O4+ 2 236.1043 5.09
237.0545 C15H9O3+ 2 237.0546 -0.32
237.0907 C16H13O2+ 1 237.091 -1.23
237.1119 C13H17O4+ 2 237.1121 -0.8
238.061 C15H10O3+ 2 238.0624 -6.1
238.0977 C16H14O2+ 1 238.0988 -4.79
239.0703 C15H11O3+ 2 239.0703 0.07
239.1063 C16H15O2+ 1 239.1067 -1.48
240.0782 C15H12O3+ 2 240.0781 0.56
240.1107 C16H16O2+ 1 240.1145 -15.74
241.0852 C15H13O3+ 2 241.0859 -3.06
241.1154 C15[13]CH16O2+ 1 241.1184 -12.22
242.0931 C15H14O3+ 2 242.0937 -2.48
242.1137 C12H18O5+ 3 242.1149 -4.97
243.0659 C14H11O4+ 2 243.0652 2.98
243.0993 C14[13]CH14O3+ 1 243.0976 6.77
244.0711 C14H12O4+ 2 244.073 -7.78
244.0981 C14H14NO3+ 2 244.0968 5.05
245.0791 C14H13O4+ 2 245.0808 -7.27
245.1053 C14H15NO3+ 2 245.1046 2.66
246.0748 C13H12NO4+ 1 246.0761 -5.32
246.0859 C14H14O4+ 2 246.0887 -11.2
246.1108 C11H18O6+ 2 246.1098 4.02
247.0759 C17H11O2+ 1 247.0754 2.04
247.0968 C14H15O4+ 2 247.0965 1.24
248.0824 C17H12O2+ 1 248.0832 -3.09
248.1056 C14H16O4+ 2 248.1043 5.34
249.0522 C16H9O3+ 2 249.0546 -9.71
249.09 C17H13O2+ 1 249.091 -4.05
249.1112 C14H17O4+ 2 249.1121 -3.64
250.0628 C16H10O3+ 2 250.0624 1.41
250.0979 C17H14O2+ 1 250.0988 -3.72
251.0701 C16H11O3+ 2 251.0703 -0.53
251.1061 C17H15O2+ 1 251.1067 -2.14
252.0772 C16H12O3+ 2 252.0781 -3.6
252.1119 C17H16O2+ 1 252.1145 -10.28
253.0506 C15H9O4+ 2 253.0495 4.05
253.0853 C16H13O3+ 2 253.0859 -2.56
253.1184 C17H17O2+ 1 253.1223 -15.58
254.0932 C16H14O3+ 2 254.0937 -2.17
254.1167 C16H16NO2+ 2 254.1176 -3.42
255.0656 C15H11O4+ 2 255.0652 1.54
255.1016 C16H15O3+ 2 255.1016 0.3
256.07 C15H12O4+ 2 256.073 -11.81
256.1066 C16H16O3+ 2 256.1094 -10.79
257.0797 C15H13O4+ 2 257.0808 -4.34
257.1155 C16H17O3+ 2 257.1172 -6.56
258.0887 C15H14O4+ 2 258.0887 0.19
258.113 C15H16NO3+ 2 258.1125 1.89
259.095 C15H15O4+ 2 259.0965 -5.88
259.1197 C15H17NO3+ 2 259.1203 -2.14
260.1039 C15H16O4+ 2 260.1043 -1.64
260.1304 C15H18NO3+ 2 260.1281 8.87
261.0562 C20H7N+ 2 261.0573 -4.4
261.1003 C14H15NO4+ 1 261.0996 2.68
262.0629 C17H10O3+ 2 262.0624 1.65
262.0864 C17H12NO2+ 2 262.0863 0.41
263.0705 C17H11O3+ 2 263.0703 0.88
263.0944 C17H13NO2+ 2 263.0941 1.16
264.0764 C17H12O3+ 2 264.0781 -6.26
264.1017 C17H14NO2+ 2 264.1019 -0.7
265.086 C17H13O3+ 2 265.0859 0.18
265.109 C17H15NO2+ 2 265.1097 -2.75
266.0937 C17H14O3+ 2 266.0937 -0.07
266.117 C17H16NO2+ 2 266.1176 -2.27
267.102 C17H15O3+ 2 267.1016 1.63
268.0731 C16H12O4+ 2 268.073 0.16
268.1051 C17H16O3+ 1 268.1094 -16.13
269.0805 C16H13O4+ 2 269.0808 -1.27
269.1113 C16[13]CH16O3+ 1 269.1133 -7.58
270.0887 C16H14O4+ 2 270.0887 0.05
270.1229 C17H18O3+ 2 270.125 -8.12
271.0594 C15H11O5+ 3 271.0601 -2.56
271.095 C16H15O4+ 2 271.0965 -5.65
271.1307 C17H19O3+ 2 271.1329 -8.08
272.0704 C18H10NO2+ 2 272.0706 -0.81
272.1037 C16H16O4+ 2 272.1043 -2.3
272.1285 C16H18NO3+ 2 272.1281 1.42
273.0781 C18H11NO2+ 2 273.0784 -1.26
273.1124 C16H17O4+ 2 273.1121 0.8
275.0693 C18H11O3+ 2 275.0703 -3.64
275.0937 C18H13NO2+ 2 275.0941 -1.46
275.1275 C16H19O4+ 2 275.1278 -0.95
276.0778 C18H12O3+ 2 276.0781 -1.19
276.1028 C18H14NO2+ 2 276.1019 3.08
277.0855 C18H13O3+ 2 277.0859 -1.34
277.1096 C18H15NO2+ 2 277.1097 -0.53
278.0931 C18H14O3+ 2 278.0937 -2.36
279.0646 C17H11O4+ 2 279.0652 -2.12
279.1007 C18H15O3+ 2 279.1016 -3.27
280.0715 C17H12O4+ 2 280.073 -5.54
280.1002 C17H14NO3+ 2 280.0968 12.22
280.1307 C15H20O5+ 3 280.1305 0.6
281.0802 C17H13O4+ 2 281.0808 -2.38
281.1171 C18H17O3+ 2 281.1172 -0.5
282.1249 C18H18O3+ 2 282.125 -0.41
283.0969 C17H15O4+ 2 283.0965 1.31
283.1281 C17[13]CH18O3+ 1 283.1289 -2.83
284.1022 C17H16O4+ 2 284.1043 -7.42
284.1283 C17H18NO3+ 2 284.1281 0.78
285.0764 C16H13O5+ 2 285.0757 2.43
285.1125 C17H17O4+ 2 285.1121 1.21
286.0826 C16H14O5+ 2 286.0836 -3.35
287.092 C16H15O5+ 2 287.0914 1.98
287.116 C16H17NO4+ 1 287.1152 2.75
288.0957 C16H16O5+ 2 288.0992 -12.1
288.1219 C15[13]CH17NO4+ 1 288.1191 9.74
288.1282 C16H18NO4+ 1 288.123 18.05
289.1089 C15[13]CH16O5+ 1 289.1031 19.8
290.1176 C19H16NO2+ 2 290.1176 0.17
291.0976 C19H15O3+ 2 291.1016 -13.8
291.1233 C16H19O5+ 2 291.1227 2.01
292.0988 C18H14NO3+ 2 292.0968 6.74
293.0805 C18H13O4+ 2 293.0808 -1.22
293.105 C18H15NO3+ 2 293.1046 1.26
293.1409 C19H19NO2+ 2 293.141 -0.33
294.0887 C18H14O4+ 2 294.0887 0.23
294.1121 C18H16NO3+ 2 294.1125 -1.19
295.0971 C18H15O4+ 2 295.0965 2.22
295.1195 C18H17NO3+ 2 295.1203 -2.55
296.0689 C17H12O5+ 2 296.0679 3.44
296.1267 C15H20O6+ 3 296.1254 4.17
297.0762 C17H13O5+ 2 297.0757 1.62
297.1096 C18H17O4+ 2 297.1121 -8.56
297.1343 C15H21O6+ 3 297.1333 3.52
298.084 C17H14O5+ 2 298.0836 1.58
298.1198 C18H18O4+ 2 298.12 -0.54
298.144 C18H20NO3+ 2 298.1438 0.66
299.0908 C17H15O5+ 2 299.0914 -1.97
299.1238 C18H19O4+ 2 299.1278 -13.34
300.0961 C17H16O5+ 2 300.0992 -10.31
300.124 C17H18NO4+ 1 300.123 3.29
301.1065 C17H17O5+ 2 301.1071 -1.7
301.1297 C17H19NO4+ 2 301.1309 -3.81
302.1159 C17H18O5+ 2 302.1149 3.23
303.1191 C16[13]CH18O5+ 1 303.1188 0.91
304.097 C19H14NO3+ 2 304.0968 0.54
305.1076 C19H15NO3+ 2 305.1046 9.53
306.1129 C19H16NO3+ 2 306.1125 1.57
307.0972 C19H15O4+ 2 307.0965 2.47
307.1206 C19H17NO3+ 2 307.1203 1.07
308.1044 C19H16O4+ 2 308.1043 0.44
308.1288 C19H18NO3+ 2 308.1281 2.19
309.1118 C19H17O4+ 2 309.1121 -0.95
310.1191 C19H18O4+ 2 310.12 -2.86
311.092 C18H15O5+ 2 311.0914 1.93
311.1197 C18[13]CH18O4+ 1 311.1239 -13.35
312.0956 C17[13]CH15O5+ 1 312.0953 0.82
312.1237 C18H18NO4+ 1 312.123 2.24
313.1054 C18H17O5+ 2 313.1071 -5.23
313.1433 C19H21O4+ 2 313.1434 -0.27
314.1038 C17H16NO5+ 1 314.1023 4.64
314.1401 C18H20NO4+ 1 314.1387 4.57
315.1117 C17H17NO5+ 1 315.1101 5.04
315.1435 C18H21NO4+ 2 315.1465 -9.61
316.1085 C16[13]CH17NO5+ 1 316.114 -17.47
316.1222 C17H18NO5+ 1 316.1179 13.33
316.1551 C18H22NO4+ 1 316.1543 2.44
317.1583 C17[13]CH22NO4+ 1 317.1582 0.12
319.1213 C20H17NO3+ 2 319.1203 3.18
320.0935 C19H14NO4+ 1 320.0917 5.37
320.1273 C20H18NO3+ 2 320.1281 -2.59
321.0993 C19H15NO4+ 1 321.0996 -0.82
321.1349 C20H19NO3+ 2 321.1359 -3.13
322.1071 C19H16NO4+ 1 322.1074 -0.76
322.1453 C20H20NO3+ 2 322.1438 4.86
323.1192 C19H17NO4+ 1 323.1152 12.29
323.1508 C20H21NO3+ 2 323.1516 -2.42
324.1234 C19H18NO4+ 1 324.123 1.07
325.1077 C19H17O5+ 2 325.1071 1.95
325.1297 C19H19NO4+ 1 325.1309 -3.69
326.1157 C19H18O5+ 2 326.1149 2.61
326.1384 C19H20NO4+ 1 326.1387 -1.01
327.1194 C18[13]CH18O5+ 1 327.1188 2
327.1446 C18[13]CH20NO4+ 1 327.1426 6.17
328.1191 C18H18NO5+ 1 328.1179 3.39
329.1237 C18H19NO5+ 2 329.1258 -6.37
330.1329 C18H20NO5+ 2 330.1336 -2.24
330.1698 C19H24NO4+ 1 330.17 -0.43
331.1379 C17[13]CH20NO5+ 1 331.1375 1.17
331.1734 C18[13]CH24NO4+ 1 331.1739 -1.46
334.1079 C20H16NO4+ 1 334.1074 1.58
335.1138 C20H17NO4+ 1 335.1152 -4.29
336.1233 C20H18NO4+ 1 336.123 0.85
337.0994 C19H15NO5+ 2 337.0945 14.64
337.1287 C19[13]CH18NO4+ 1 337.1269 5.21
338.1034 C19H16NO5+ 1 338.1023 3.34
338.1398 C20H20NO4+ 1 338.1387 3.2
339.1468 C20H21NO4+ 1 339.1465 0.86
340.1546 C20H22NO4+ 1 340.1543 0.89
341.139 C20H21O5+ 1 341.1384 1.95
342.1362 C19H20NO5+ 1 342.1336 7.51
343.1406 C19H21NO5+ 1 343.1414 -2.41
344.1445 C18[13]CH21NO5+ 1 344.1453 -2.35
345.1449 C18[13]CH22NO5+ 1 345.1532 -23.85
350.1384 C21H20NO4+ 1 350.1387 -0.84
351.1134 C20H17NO5+ 1 351.1101 9.23
351.1445 C21H21NO4+ 1 351.1465 -5.75
352.1183 C20H18NO5+ 1 352.1179 0.91
352.1471 C21H22NO4+ 1 352.1543 -20.53
353.1226 C19[13]CH18NO5+ 1 353.1219 2.06
354.133 C20H20NO5+ 1 354.1336 -1.67
354.1704 C21H24NO4+ 1 354.17 1.28
355.1723 C20[13]CH24NO4+ 1 355.1739 -4.49
356.1504 C20H22NO5+ 1 356.1492 3.21
357.1217 C19H19NO6+ 1 357.1207 2.89
357.1592 C20H23NO5+ 1 357.1571 6.09
358.1658 C20H24NO5+ 1 358.1649 2.48
359.1684 C20H25NO5+ 1 359.1727 -12.1
360.172 C19[13]CH25NO5+ 1 360.1766 -12.81
366.1347 C21H20NO5+ 1 366.1336 3.04
367.1425 C21H21NO5+ 1 367.1414 2.81
368.1468 C21H22NO5+ 1 368.1492 -6.62
369.1498 C20[13]CH22NO5+ 1 369.1532 -9.15
370.1279 C20H20NO6+ 1 370.1285 -1.72
382.165 C22H24NO5+ 1 382.1649 0.36
383.1688 C21[13]CH24NO5+ 1 383.1688 0.08
384.1451 C21H22NO6+ 1 384.1442 2.5
385.1493 C20[13]CH22NO6+ 1 385.1481 3.11
400.1762 C22H26NO6+ 1 400.1755 1.87
401.1812 C21[13]CH26NO6+ 1 401.1794 4.61
PK$NUM_PEAK: 369
PK$PEAK: m/z int. rel.int.
119.0499 664 5
123.0446 704 5
130.0646 840 6
131.0495 892 7
132.0547 664 5
133.0526 1140 9
133.0636 648 5
136.0769 636 5
137.0597 8356 66
138.0573 996 7
138.0642 1272 10
145.0645 3136 25
146.062 856 6
147.0443 1000 7
147.0675 752 6
148.0526 948 7
148.075 1124 8
149.0599 996 7
150.0547 3812 30
151.076 3064 24
152.0705 5116 40
153.0723 1012 8
155.0701 640 5
158.0615 952 7
159.0441 692 5
160.0523 988 7
160.0753 2600 20
161.059 1800 14
161.0811 972 7
162.0565 672 5
162.0658 1104 8
162.09 668 5
163.0743 1736 13
164.0713 1164 9
165.0783 6956 55
166.0621 1720 13
166.0839 1508 12
167.0697 2488 19
167.0856 1096 8
168.0763 628 5
172.0742 644 5
173.06 2512 20
173.0861 652 5
174.0662 1732 13
174.0904 632 5
175.064 2076 16
175.0735 2532 20
176.0714 6564 52
177.0545 2332 18
177.0756 1960 15
177.0887 1464 11
178.0611 1232 9
178.0784 1548 12
179.0702 4848 38
180.0771 1260 10
181.0644 1396 11
181.0858 18764 149
182.0742 784 6
182.0894 2540 20
183.08 1088 8
187.074 848 6
188.0825 3284 26
189.0784 1272 10
189.0886 1296 10
190.0639 1884 15
190.0866 3740 29
191.0703 3836 30
191.0868 1584 12
192.0658 2088 16
192.0759 1676 13
192.0929 868 6
193.0737 2948 23
193.1005 760 6
194.0747 1248 9
194.0938 2120 16
195.0807 3924 31
195.1019 1040 8
196.0878 1660 13
197.0604 1412 11
197.0965 1160 9
198.0674 1452 11
199.0756 2328 18
200.0756 956 7
201.0809 940 7
202.0631 636 5
202.0859 1940 15
203.0688 1644 13
203.0937 8072 64
204.0653 3072 24
204.0982 1608 12
205.0704 2196 17
205.0857 4140 33
206.0793 3476 27
206.0928 3500 27
207.0809 4932 39
207.1014 11040 88
208.0516 684 5
208.0861 2612 20
208.1047 2064 16
209.06 1436 11
209.0961 2720 21
209.1206 632 5
210.068 2680 21
210.1001 684 5
211.0749 3816 30
211.1112 1448 11
212.0819 2908 23
213.089 2324 18
214.0995 1024 8
215.0701 1072 8
216.079 1532 12
217.0678 908 7
217.0859 776 6
218.0793 2328 18
219.0876 6360 50
220.0931 5876 46
221.0591 1540 12
221.0963 5248 41
222.0679 1480 11
222.1096 2804 22
223.0757 8128 64
223.1105 1360 10
224.0823 7916 63
224.108 1392 11
225.055 852 6
225.0896 6836 54
226.0621 1712 13
226.0979 5900 47
227.0704 7984 63
227.1061 3852 30
228.0747 1896 15
228.1069 960 7
229.0831 2148 17
230.0831 816 6
230.0936 688 5
231.1007 2156 17
232.0724 644 5
232.0981 1144 9
233.0599 1756 14
233.0827 760 6
233.1017 1172 9
234.0666 3704 29
234.092 1928 15
234.1127 17876 142
235.0753 14752 117
235.0973 2104 16
235.1184 3592 28
236.0817 7364 58
236.1055 3012 24
237.0545 1716 13
237.0907 10368 82
237.1119 2620 20
238.061 1176 9
238.0977 9188 73
239.0703 3964 31
239.1063 19268 153
240.0782 7588 60
240.1107 6380 50
241.0852 12440 99
241.1154 1432 11
242.0931 14604 116
242.1137 1048 8
243.0659 2556 20
243.0993 3456 27
244.0711 924 7
244.0981 1100 8
245.0791 980 7
245.1053 1816 14
246.0748 968 7
246.0859 1052 8
246.1108 2072 16
247.0759 4084 32
247.0968 1088 8
248.0824 5828 46
248.1056 1712 13
249.0522 748 5
249.09 10796 86
249.1112 1560 12
250.0628 1716 13
250.0979 14816 118
251.0701 18088 144
251.1061 19412 155
252.0772 16704 133
252.1119 10932 87
253.0506 876 6
253.0853 12560 100
253.1184 4504 35
254.0932 9864 78
254.1167 2608 20
255.0656 9832 78
255.1016 19652 156
256.07 3692 29
256.1066 8220 65
257.0797 3796 30
257.1155 5876 46
258.0887 5960 47
258.113 2312 18
259.095 2164 17
259.1197 872 6
260.1039 692 5
260.1304 856 6
261.0562 736 5
261.1003 1424 11
262.0629 2044 16
262.0864 2228 17
263.0705 12400 99
263.0944 3392 27
264.0764 5628 44
264.1017 7524 60
265.086 17720 141
265.109 7744 61
266.0937 20744 165
266.117 6108 48
267.102 86988 694
268.0731 5536 44
268.1051 30360 242
269.0805 11900 95
269.1113 7080 56
270.0887 22104 176
270.1229 8132 64
271.0594 1372 10
271.095 12120 96
271.1307 3196 25
272.0704 904 7
272.1037 5380 42
272.1285 3724 29
273.0781 820 6
273.1124 6000 47
275.0693 816 6
275.0937 1100 8
275.1275 668 5
276.0778 2788 22
276.1028 2864 22
277.0855 9060 72
277.1096 3736 29
278.0931 27228 217
279.0646 18252 145
279.1007 21372 170
280.0715 9272 74
280.1002 16980 135
280.1307 3648 29
281.0802 4884 39
281.1171 33340 266
282.1249 111784 892
283.0969 53360 426
283.1281 24908 198
284.1022 23692 189
284.1283 9460 75
285.0764 4828 38
285.1125 62400 498
286.0826 3160 25
287.092 18320 146
287.116 3456 27
288.0957 3684 29
288.1219 772 6
288.1282 748 5
289.1089 852 6
290.1176 1060 8
291.0976 1672 13
291.1233 1064 8
292.0988 8860 70
293.0805 10968 87
293.105 10296 82
293.1409 840 6
294.0887 20840 166
294.1121 20764 165
295.0971 107484 858
295.1195 28284 225
296.0689 3216 25
296.1267 13164 105
297.0762 2336 18
297.1096 14872 118
297.1343 9644 77
298.084 5792 46
298.1198 36972 295
298.144 23908 190
299.0908 5416 43
299.1238 20284 162
300.0961 6000 47
300.124 35600 284
301.1065 5104 40
301.1297 19312 154
302.1159 11380 90
303.1191 2920 23
304.097 972 7
305.1076 980 7
306.1129 4848 38
307.0972 1232 9
307.1206 4760 38
308.1044 6572 52
308.1288 15184 121
309.1118 30888 246
310.1191 125072 999
311.092 79224 632
311.1197 32588 260
312.0956 16292 130
312.1237 19868 158
313.1054 10340 82
313.1433 16876 134
314.1038 14988 119
314.1401 15940 127
315.1117 6564 52
315.1435 5936 47
316.1085 996 7
316.1222 1324 10
316.1551 10496 83
317.1583 2096 16
319.1213 1020 8
320.0935 2404 19
320.1273 1956 15
321.0993 3176 25
321.1349 848 6
322.1071 1944 15
322.1453 1816 14
323.1192 3416 27
323.1508 4396 35
324.1234 29920 238
325.1077 8476 67
325.1297 14240 113
326.1157 41020 327
326.1384 38276 305
327.1194 10128 80
327.1446 12668 101
328.1191 47636 380
329.1237 15900 126
330.1329 5780 46
330.1698 3784 30
331.1379 1360 10
331.1734 1024 8
334.1079 2440 19
335.1138 2296 18
336.1233 4392 35
337.0994 1392 11
337.1287 1032 8
338.1034 1188 9
338.1398 5664 45
339.1468 18416 147
340.1546 21604 172
341.139 25764 205
342.1362 31240 249
343.1406 20708 165
344.1445 3744 29
345.1449 652 5
350.1384 2388 19
351.1134 956 7
351.1445 1660 13
352.1183 9412 75
352.1471 908 7
353.1226 2752 21
354.133 1284 10
354.1704 4404 35
355.1723 1232 9
356.1504 1436 11
357.1217 1056 8
357.1592 2580 20
358.1658 44588 356
359.1684 10068 80
360.172 1196 9
366.1347 4180 33
367.1425 8452 67
368.1468 3092 24
369.1498 824 6
370.1279 1368 10
382.165 6880 54
383.1688 1932 15
384.1451 2516 20
385.1493 716 5
400.1762 12220 97
401.1812 2960 23
//
