ACCESSION: MSBNK-Athens_Univ-AU117211
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 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 400.1768
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$SPLASH: splash10-0gb9-0191000000-b01b6f491cf7ae0e2333
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 1 115.0542 1.55
119.0489 C8H7O+ 1 119.0491 -1.7
121.0643 C8H9O+ 1 121.0648 -4.18
123.0434 C7H7O2+ 1 123.0441 -5.69
125.0593 C7H9O2+ 1 125.0597 -3.43
128.0608 C10H8+ 1 128.0621 -9.75
130.0402 C9H6O+ 1 130.0413 -8.21
130.0647 C9H8N+ 2 130.0651 -3.38
131.0492 C9H7O+ 1 131.0491 0.65
132.0563 C9H8O+ 1 132.057 -4.72
133.0525 C8H7NO+ 2 133.0522 1.97
134.0564 C7[13]CH7NO+ 1 134.0561 1.88
135.0315 C7H5NO2+ 2 135.0315 0.02
135.0437 C8H7O2+ 1 135.0441 -2.71
136.0519 C8H8O2+ 1 136.0519 -0.22
137.0466 C7H7NO2+ 2 137.0471 -3.72
137.0596 C8H9O2+ 1 137.0597 -0.63
138.0662 C8H10O2+ 1 138.0675 -9.68
139.0539 C11H7+ 1 139.0542 -2.62
141.0706 C11H9+ 1 141.0699 5.14
143.0491 C10H7O+ 1 143.0491 -0.25
144.0567 C10H8O+ 1 144.057 -2.09
145.0519 C9H7NO+ 2 145.0522 -2.01
145.0645 C10H9O+ 1 145.0648 -1.74
146.0605 C9H8NO+ 2 146.06 3.11
146.0724 C10H10O+ 1 146.0726 -1.69
147.0441 C9H7O2+ 1 147.0441 0.58
147.0678 C9H9NO+ 2 147.0679 -0.68
147.0797 C10H11O+ 1 147.0804 -4.74
148.0516 C9H8O2+ 1 148.0519 -2.06
148.0757 C9H10NO+ 2 148.0757 0.2
149.0588 C9H9O2+ 1 149.0597 -6.23
150.0548 C8H8NO2+ 2 150.055 -1.34
151.038 C8H7O3+ 2 151.039 -6.16
151.0576 C5H11O5+ 2 151.0601 -16.87
151.0747 C9H11O2+ 1 151.0754 -4.34
152.0685 C5H12O5+ 2 152.0679 3.75
153.0554 C8H9O3+ 2 153.0546 4.86
153.0695 C12H9+ 1 153.0699 -2.44
154.0745 C12H10+ 2 154.0777 -20.51
155.0508 C11H7O+ 1 155.0491 10.57
155.0675 C8H11O3+ 1 155.0703 -17.81
155.0838 C12H11+ 1 155.0855 -11.45
156.0565 C11H8O+ 1 156.057 -3.13
157.0631 C11H9O+ 1 157.0648 -10.95
158.0589 C10H8NO+ 2 158.06 -7.32
158.072 C11H10O+ 1 158.0726 -3.64
159.0435 C10H7O2+ 1 159.0441 -3.67
159.0676 C10H9NO+ 2 159.0679 -1.51
159.0794 C11H11O+ 1 159.0804 -6.66
160.052 C10H8O2+ 1 160.0519 1.01
160.0758 C10H10NO+ 2 160.0757 0.85
161.0472 C9H7NO2+ 2 161.0471 0.38
161.0592 C10H9O2+ 1 161.0597 -2.94
161.0815 C7H13O4+ 2 161.0808 4.14
162.0664 C10H10O2+ 1 162.0675 -6.87
163.037 C9H7O3+ 1 163.039 -12.16
163.0618 C9H9NO2+ 2 163.0628 -6.28
163.0742 C10H11O2+ 1 163.0754 -7.14
164.0697 C9H10NO2+ 2 164.0706 -5.68
165.0552 C9H9O3+ 2 165.0546 3.73
165.0743 C6H13O5+ 1 165.0757 -9.06
166.0628 C9H10O3+ 2 166.0624 2.2
166.0776 C13H10+ 1 166.0777 -0.62
167.047 C12H7O+ 1 167.0491 -12.61
167.0703 C9H11O3+ 2 167.0703 0.19
167.0852 C13H11+ 1 167.0855 -2.05
168.0569 C12H8O+ 1 168.057 -0.3
168.0799 C12H10N+ 2 168.0808 -4.93
169.0648 C12H9O+ 1 169.0648 0.2
170.0708 C12H10O+ 1 170.0726 -10.73
171.0467 C11H7O2+ 1 171.0441 15.29
171.0673 C11H9NO+ 2 171.0679 -3.58
171.0796 C12H11O+ 1 171.0804 -5.16
172.0509 C11H8O2+ 1 172.0519 -5.66
172.0757 C11H10NO+ 2 172.0757 -0.1
173.0595 C11H9O2+ 1 173.0597 -1.31
173.0844 C11H11NO+ 2 173.0835 5.28
174.057 C10H8NO2+ 1 174.055 11.68
174.067 C11H10O2+ 1 174.0675 -3.23
174.0922 C11H12NO+ 2 174.0913 4.9
175.0395 C10H7O3+ 2 175.039 3.27
175.063 C10H9NO2+ 2 175.0628 1.14
175.0741 C11H11O2+ 1 175.0754 -7.42
176.0699 C10H10NO2+ 2 176.0706 -4.05
176.0814 C11H12O2+ 1 176.0832 -10.29
177.0542 C10H9O3+ 2 177.0546 -2.16
177.0721 C14H9+ 2 177.0699 12.7
177.0883 C11H13O2+ 1 177.091 -15.52
178.0614 C10H10O3+ 2 178.0624 -5.97
178.0774 C14H10+ 1 178.0777 -1.43
179.0704 C10H11O3+ 2 179.0703 0.51
179.0848 C14H11+ 1 179.0855 -4.1
180.0566 C13H8O+ 1 180.057 -1.95
180.0857 C6H14NO5+ 1 180.0866 -5.49
181.0647 C13H9O+ 1 181.0648 -0.66
181.0854 C10H13O3+ 2 181.0859 -2.67
182.0717 C13H10O+ 1 182.0726 -5.2
182.0893 C9[13]CH13O3+ 1 182.0898 -2.98
183.0445 C12H7O2+ 1 183.0441 2.43
183.0798 C13H11O+ 1 183.0804 -3.71
184.0529 C12H8O2+ 1 184.0519 5.33
184.0781 C12H10NO+ 2 184.0757 13.14
184.0878 C13H12O+ 1 184.0883 -2.5
185.0591 C12H9O2+ 1 185.0597 -3.03
185.0947 C13H13O+ 1 185.0961 -7.38
186.0583 C11H8NO2+ 1 186.055 18.09
186.0656 C12H10O2+ 1 186.0675 -10.62
187.0387 C11H7O3+ 2 187.039 -1.43
187.0742 C12H11O2+ 1 187.0754 -6.33
188.071 C11H10NO2+ 2 188.0706 2.28
189.0551 C11H9O3+ 2 189.0546 2.29
189.0726 C15H9+ 2 189.0699 14.48
189.0927 C12H13O2+ 1 189.091 9.2
190.0624 C11H10O3+ 2 190.0624 -0.35
190.0738 C7H12NO5+ 2 190.071 14.56
190.0865 C11H12NO2+ 2 190.0863 1.4
191.0535 C7H11O6+ 3 191.055 -7.77
191.0698 C11H11O3+ 2 191.0703 -2.7
191.0851 C15H11+ 1 191.0855 -2.36
192.0653 C10H10NO3+ 2 192.0655 -1.04
192.0916 C15H12+ 1 192.0934 -8.99
193.0672 C14H9O+ 2 193.0648 12.6
193.0886 C14H11N+ 2 193.0886 -0.09
193.0986 C15H13+ 2 193.1012 -13.1
194.0723 C14H10O+ 1 194.0726 -1.47
194.097 C14H12N+ 2 194.0964 3.05
195.0452 C13H7O2+ 1 195.0441 6.04
195.08 C14H11O+ 1 195.0804 -2.21
195.1002 C11H15O3+ 2 195.1016 -7.11
196.0514 C13H8O2+ 1 196.0519 -2.68
196.0873 C14H12O+ 1 196.0883 -4.82
197.0593 C13H9O2+ 1 197.0597 -1.86
197.0954 C14H13O+ 1 197.0961 -3.53
198.0668 C13H10O2+ 1 198.0675 -3.73
198.0966 C6H16NO6+ 1 198.0972 -3
199.0746 C13H11O2+ 1 199.0754 -3.67
199.1129 C14H15O+ 2 199.1117 5.93
201.0556 C12H9O3+ 2 201.0546 4.81
201.0819 C12H11NO2+ 1 201.0784 17.03
202.0613 C12H10O3+ 2 202.0624 -5.87
202.0822 C9H14O5+ 3 202.0836 -6.57
203.0709 C12H11O3+ 2 203.0703 3.29
203.0937 C12H13NO2+ 2 203.0941 -1.97
204.0652 C11H10NO3+ 2 204.0655 -1.47
204.099 C11[13]CH13NO2+ 1 204.098 4.85
205.066 C15H9O+ 2 205.0648 6.12
205.0848 C12H13O3+ 2 205.0859 -5.29
206.0731 C15H10O+ 1 206.0726 2.56
206.0917 C12H14O3+ 2 206.0937 -9.93
207.08 C15H11O+ 1 207.0804 -1.95
207.1016 C12H15O3+ 2 207.1016 0.02
208.0522 C14H8O2+ 1 208.0519 1.55
208.0869 C15H12O+ 1 208.0883 -6.47
209.0594 C14H9O2+ 1 209.0597 -1.65
209.0957 C15H13O+ 1 209.0961 -1.91
209.1174 C12H17O3+ 2 209.1172 1
210.0668 C14H10O2+ 1 210.0675 -3.54
210.0967 C14[13]CH13O+ 1 210.1 -15.55
211.0747 C14H11O2+ 1 211.0754 -3.24
211.1104 C15H15O+ 1 211.1117 -6.4
212.047 C13H8O3+ 2 212.0468 0.99
212.0827 C14H12O2+ 1 212.0832 -2.18
212.1081 C14H14NO+ 3 212.107 5.05
213.0539 C13H9O3+ 2 213.0546 -3.24
213.09 C14H13O2+ 1 213.091 -4.62
214.0608 C13H10O3+ 2 214.0624 -7.47
214.0935 C14H14O2+ 1 214.0988 -24.81
215.0703 C13H11O3+ 2 215.0703 0.24
215.0935 C13H13NO2+ 2 215.0941 -2.69
215.1018 C14H15O2+ 1 215.1067 -22.35
216.0773 C13H12O3+ 2 216.0781 -3.65
216.1045 C13H14NO2+ 2 216.1019 11.99
217.0662 C16H9O+ 2 217.0648 6.33
217.0849 C13H13O3+ 2 217.0859 -4.82
218.0786 C9H14O6+ 2 218.0785 0.63
219.0456 C15H7O2+ 1 219.0441 6.85
219.0819 C16H11O+ 2 219.0804 6.66
220.0527 C15H8O2+ 1 220.0519 3.51
220.0888 C16H12O+ 2 220.0883 2.39
221.0594 C15H9O2+ 1 221.0597 -1.28
221.0954 C16H13O+ 1 221.0961 -3.12
222.0673 C15H10O2+ 1 222.0675 -1.23
222.0922 C15H12NO+ 3 222.0913 4.09
223.0748 C15H11O2+ 1 223.0754 -2.56
223.1076 C8H17NO6+ 2 223.105 11.5
224.0828 C15H12O2+ 1 224.0832 -1.69
224.1074 C15H14NO+ 3 224.107 2.01
225.055 C14H9O3+ 2 225.0546 1.52
225.0889 C15H13O2+ 1 225.091 -9.14
226.0614 C14H10O3+ 2 226.0624 -4.49
226.0966 C15H14O2+ 1 226.0988 -10.08
227.0703 C14H11O3+ 2 227.0703 0.22
227.1054 C15H15O2+ 1 227.1067 -5.41
228.0749 C13[13]CH11O3+ 1 228.0742 3.38
228.1047 C14H14NO2+ 2 228.1019 12.08
229.0479 C13H9O4+ 2 229.0495 -7.09
229.085 C14H13O3+ 2 229.0859 -4.19
229.1107 C14H15NO2+ 2 229.1097 4.06
230.0575 C13H10O4+ 2 230.0574 0.5
230.0804 C13H12NO3+ 2 230.0812 -3.45
231.0862 C10H15O6+ 3 231.0863 -0.48
231.0993 C14H15O3+ 2 231.1016 -9.68
232.0507 C16H8O2+ 1 232.0519 -4.9
232.0827 C9H14NO6+ 2 232.0816 5.03
233.0603 C16H9O2+ 1 233.0597 2.67
233.0827 C16H11NO+ 2 233.0835 -3.31
233.0961 C17H13O+ 1 233.0961 0.17
234.0673 C16H10O2+ 1 234.0675 -0.96
234.0899 C13H14O4+ 2 234.0887 5.31
234.1122 C13H16NO3+ 2 234.1125 -1.3
235.0753 C16H11O2+ 1 235.0754 -0.22
235.099 C16H13NO+ 2 235.0992 -0.79
236.0464 C15H8O3+ 2 236.0468 -1.81
236.0815 C16H12O2+ 1 236.0832 -7.1
236.107 C16H14NO+ 3 236.107 0.06
237.055 C15H9O3+ 2 237.0546 1.47
237.0907 C16H13O2+ 1 237.091 -1.28
237.1138 C16H15NO+ 2 237.1148 -4.47
238.0612 C15H10O3+ 2 238.0624 -5.18
238.0973 C16H14O2+ 1 238.0988 -6.25
238.1205 C13H18O4+ 2 238.12 2.41
239.0703 C15H11O3+ 2 239.0703 0.11
239.1067 C16H15O2+ 1 239.1067 0.06
240.0781 C15H12O3+ 2 240.0781 0.07
240.1074 C15H14NO2+ 1 240.1019 22.86
241.0492 C14H9O4+ 2 241.0495 -1.4
241.0853 C15H13O3+ 2 241.0859 -2.53
241.11 C14[13]CH14NO2+ 1 241.1058 17.33
242.058 C14H10O4+ 2 242.0574 2.8
242.0924 C15H14O3+ 2 242.0937 -5.59
243.0648 C14H11O4+ 2 243.0652 -1.55
243.0982 C15H15O3+ 2 243.1016 -13.97
244.073 C14H12O4+ 2 244.073 -0.15
244.1025 C14[13]CH15O3+ 1 244.1055 -12.11
245.0611 C17H9O2+ 1 245.0597 5.84
245.0774 C14H13O4+ 2 245.0808 -14.01
245.1033 C11H17O6+ 2 245.102 5.26
246.0714 C17H10O2+ 2 246.0675 15.71
246.0914 C17H12NO+ 3 246.0913 0.12
246.1106 C11H18O6+ 2 246.1098 3.3
247.0375 C16H7O3+ 2 247.039 -5.84
247.0751 C17H11O2+ 1 247.0754 -1.13
247.0982 C17H13NO+ 2 247.0992 -3.83
248.0457 C16H8O3+ 2 248.0468 -4.5
248.0823 C17H12O2+ 1 248.0832 -3.61
248.1062 C17H14NO+ 2 248.107 -3.07
249.0536 C16H9O3+ 2 249.0546 -4.07
249.0902 C17H13O2+ 1 249.091 -3.04
250.0619 C16H10O3+ 2 250.0624 -2.37
250.0946 C17H14O2+ 1 250.0988 -17
251.0703 C16H11O3+ 2 251.0703 0.3
251.106 C17H15O2+ 1 251.1067 -2.59
252.0776 C16H12O3+ 2 252.0781 -1.88
252.1057 C16H14NO2+ 1 252.1019 15.1
253.0493 C15H9O4+ 2 253.0495 -0.76
253.0839 C16H13O3+ 2 253.0859 -7.98
253.1088 C16H15NO2+ 2 253.1097 -3.67
254.0552 C15H10O4+ 2 254.0574 -8.47
254.091 C16H14O3+ 2 254.0937 -10.94
254.1175 C16H16NO2+ 2 254.1176 -0.07
255.0648 C15H11O4+ 2 255.0652 -1.32
255.1014 C16H15O3+ 2 255.1016 -0.74
256.0708 C15H12O4+ 2 256.073 -8.56
257.0455 C14H9O5+ 2 257.0444 4.25
257.0793 C15H13O4+ 2 257.0808 -5.99
257.1111 C16H17O3+ 1 257.1172 -23.7
258.0881 C15H14O4+ 2 258.0887 -2.34
258.1147 C15H16NO3+ 2 258.1125 8.58
259.0954 C15H15O4+ 2 259.0965 -4.13
259.1204 C15H17NO3+ 2 259.1203 0.55
260.1025 C15H16O4+ 2 260.1043 -6.91
261.055 C17H9O3+ 2 261.0546 1.6
261.0883 C18H13O2+ 1 261.091 -10.55
262.062 C17H10O3+ 2 262.0624 -1.81
262.0861 C17H12NO2+ 2 262.0863 -0.69
263.07 C17H11O3+ 2 263.0703 -0.88
263.0943 C17H13NO2+ 2 263.0941 0.93
264.0464 C19H6NO+ 3 264.0444 7.49
264.076 C17H12O3+ 2 264.0781 -8.03
264.1017 C17H14NO2+ 2 264.1019 -0.91
265.0499 C16H9O4+ 2 265.0495 1.42
265.086 C17H13O3+ 2 265.0859 0.19
265.1079 C14H17O5+ 2 265.1071 3.33
266.0544 C16H10O4+ 2 266.0574 -11.25
266.0916 C17H14O3+ 2 266.0937 -8.23
266.1158 C14H18O5+ 2 266.1149 3.38
267.0645 C16H11O4+ 2 267.0652 -2.65
267.1017 C17H15O3+ 2 267.1016 0.43
268.073 C16H12O4+ 2 268.073 -0.12
268.102 C16H14NO3+ 1 268.0968 19.3
269.0798 C16H13O4+ 2 269.0808 -3.66
269.1062 C15[13]CH14NO3+ 1 269.1007 20.4
270.088 C16H14O4+ 2 270.0887 -2.6
270.1129 C16H16NO3+ 2 270.1125 1.61
271.0594 C15H11O5+ 3 271.0601 -2.62
271.0941 C16H15O4+ 2 271.0965 -8.77
271.1176 C13H19O6+ 3 271.1176 -0.22
272.0658 C15H12O5+ 3 272.0679 -7.85
272.0969 C15H14NO4+ 1 272.0917 18.87
272.1283 C16H18NO3+ 2 272.1281 0.81
273.074 C15H13O5+ 3 273.0757 -6.24
273.1117 C16H17O4+ 2 273.1121 -1.57
274.0863 C18H12NO2+ 2 274.0863 0.31
275.0733 C21H9N+ 3 275.073 1.25
275.0927 C15H15O5+ 2 275.0914 4.74
276.0787 C18H12O3+ 2 276.0781 2.05
276.1014 C18H14NO2+ 2 276.1019 -1.89
277.0857 C18H13O3+ 2 277.0859 -0.87
277.106 C15H17O5+ 3 277.1071 -3.72
278.0564 C17H10O4+ 2 278.0574 -3.47
278.0888 C18H14O3+ 1 278.0937 -17.95
278.1155 C15H18O5+ 3 278.1149 2.27
279.0651 C17H11O4+ 2 279.0652 -0.43
279.0988 C18H15O3+ 2 279.1016 -9.97
280.0726 C17H12O4+ 2 280.073 -1.45
280.0976 C17H14NO3+ 2 280.0968 2.65
280.1321 C18H18NO2+ 2 280.1332 -4.08
281.0442 C16H9O5+ 2 281.0444 -0.8
281.078 C17H13O4+ 2 281.0808 -10.08
281.1146 C18H17O3+ 2 281.1172 -9.35
282.0854 C17H14O4+ 2 282.0887 -11.44
282.1215 C18H18O3+ 2 282.125 -12.45
283.0604 C16H11O5+ 2 283.0601 1.17
283.0966 C17H15O4+ 2 283.0965 0.29
283.123 C17[13]CH18O3+ 1 283.1289 -20.93
284.0667 C16H12O5+ 2 284.0679 -4.3
284.1001 C16[13]CH15O4+ 1 284.1004 -1.08
284.1279 C17H18NO3+ 2 284.1281 -0.87
285.0751 C16H13O5+ 2 285.0757 -2.43
285.1106 C17H17O4+ 2 285.1121 -5.31
286.109 C16H16NO4+ 1 286.1074 5.48
286.143 C17H20NO3+ 2 286.1438 -2.76
287.0911 C16H15O5+ 2 287.0914 -1.16
288.096 C15[13]CH15O5+ 1 288.0953 2.49
289.1077 C16H17O5+ 2 289.1071 2.08
290.0833 C18H12NO3+ 2 290.0812 7.51
290.1179 C19H16NO2+ 2 290.1176 1.36
291.0933 C18H13NO3+ 2 291.089 14.89
291.1227 C16H19O5+ 2 291.1227 -0.14
292.0966 C18H14NO3+ 2 292.0968 -0.75
292.1313 C16H20O5+ 2 292.1305 2.78
293.0812 C18H13O4+ 2 293.0808 1.41
293.1043 C18H15NO3+ 2 293.1046 -1.32
294.0867 C18H14O4+ 2 294.0887 -6.72
294.1127 C18H16NO3+ 2 294.1125 0.88
295.0967 C18H15O4+ 2 295.0965 0.62
296.0687 C17H12O5+ 2 296.0679 2.69
296.1271 C18H18NO3+ 2 296.1281 -3.45
297.0742 C17H13O5+ 2 297.0757 -5.08
297.1099 C18H17O4+ 2 297.1121 -7.45
298.0821 C17H14O5+ 2 298.0836 -5.05
298.1179 C18H18O4+ 2 298.12 -6.85
298.1434 C18H20NO3+ 2 298.1438 -1.32
299.0883 C17H15O5+ 2 299.0914 -10.45
299.1194 C17H17NO4+ 1 299.1152 13.93
300.0888 C16H14NO5+ 1 300.0866 7.21
300.1236 C17H18NO4+ 1 300.123 1.83
301.1288 C17H19NO4+ 2 301.1309 -6.98
302.1141 C17H18O5+ 2 302.1149 -2.44
302.1346 C16[13]CH19NO4+ 1 302.1348 -0.42
303.1195 C17H19O5+ 2 303.1227 -10.67
304.0969 C19H14NO3+ 2 304.0968 0.26
305.1032 C16H17O6+ 2 305.102 4
306.0763 C18H12NO4+ 1 306.0761 0.74
306.1119 C19H16NO3+ 2 306.1125 -1.79
307.0967 C19H15O4+ 2 307.0965 0.57
307.1196 C19H17NO3+ 2 307.1203 -2.4
308.0928 C18H14NO4+ 1 308.0917 3.38
308.1281 C19H18NO3+ 2 308.1281 -0.17
309.0782 C21H11NO2+ 2 309.0784 -0.8
309.1067 C19H17O4+ 2 309.1121 -17.74
310.0849 C21H12NO2+ 2 310.0863 -4.28
310.114 C19H18O4+ 2 310.12 -19.24
311.0918 C18H15O5+ 2 311.0914 1.37
312.0951 C17[13]CH15O5+ 1 312.0953 -0.64
312.1231 C18H18NO4+ 1 312.123 0.07
313.0962 C17H15NO5+ 1 313.0945 5.67
313.1258 C17[13]CH18NO4+ 1 313.1269 -3.65
313.1408 C19H21O4+ 2 313.1434 -8.54
314.1025 C17H16NO5+ 1 314.1023 0.59
314.1394 C18H20NO4+ 1 314.1387 2.31
315.1076 C17H17NO5+ 2 315.1101 -7.86
315.1428 C18H21NO4+ 2 315.1465 -11.85
316.1093 C16[13]CH17NO5+ 1 316.114 -14.97
316.1524 C18H22NO4+ 2 316.1543 -6.21
319.0853 C19H13NO4+ 1 319.0839 4.35
320.092 C19H14NO4+ 1 320.0917 0.71
320.1274 C20H18NO3+ 2 320.1281 -2.26
321.0984 C19H15NO4+ 1 321.0996 -3.69
322.0734 C18H12NO5+ 1 322.071 7.31
322.1062 C19H16NO4+ 1 322.1074 -3.54
322.1415 C17H22O6+ 2 322.1411 1.22
323.1154 C19H17NO4+ 1 323.1152 0.66
323.1501 C17H23O6+ 2 323.1489 3.8
324.1233 C19H18NO4+ 1 324.123 0.8
325.1085 C22H15NO2+ 2 325.1097 -3.73
325.1276 C18[13]CH18NO4+ 1 325.1269 1.91
326.114 C19H18O5+ 2 326.1149 -2.81
326.1392 C19H20NO4+ 1 326.1387 1.65
327.1129 C18H17NO5+ 1 327.1101 8.59
327.1441 C19H21NO4+ 1 327.1465 -7.26
328.1177 C18H18NO5+ 1 328.1179 -0.64
329.1219 C18H19NO5+ 2 329.1258 -11.73
330.1275 C17[13]CH19NO5+ 1 330.1297 -6.65
334.1079 C20H16NO4+ 1 334.1074 1.68
335.1138 C20H17NO4+ 1 335.1152 -4.33
336.0889 C19H14NO5+ 1 336.0866 6.64
336.1249 C20H18NO4+ 1 336.123 5.5
337.094 C19H15NO5+ 1 337.0945 -1.33
337.1245 C20H19NO4+ 1 337.1309 -18.97
338.1015 C19H16NO5+ 1 338.1023 -2.28
338.1395 C20H20NO4+ 1 338.1387 2.52
339.1467 C20H21NO4+ 1 339.1465 0.53
340.1204 C19H18NO5+ 1 340.1179 7.24
340.1539 C20H22NO4+ 1 340.1543 -1.17
341.1395 C20H21O5+ 1 341.1384 3.42
342.0962 C18H16NO6+ 2 342.0972 -2.89
342.1339 C19H20NO5+ 1 342.1336 0.97
343.1405 C19H21NO5+ 1 343.1414 -2.78
344.1436 C18[13]CH21NO5+ 1 344.1453 -4.97
351.1113 C20H17NO5+ 1 351.1101 3.46
352.1186 C20H18NO5+ 1 352.1179 1.97
353.1255 C19[13]CH18NO5+ 1 353.1219 10.2
358.1643 C20H24NO5+ 1 358.1649 -1.81
366.1338 C21H20NO5+ 1 366.1336 0.62
367.139 C21H21NO5+ 1 367.1414 -6.55
384.1473 C21H22NO6+ 2 384.1442 8.25
PK$NUM_PEAK: 428
PK$PEAK: m/z int. rel.int.
115.0544 1396 13
119.0489 1084 10
121.0643 884 8
123.0434 968 9
125.0593 1152 11
128.0608 708 7
130.0402 612 6
130.0647 1460 14
131.0492 1612 15
132.0563 1120 11
133.0525 7976 79
134.0564 820 8
135.0315 1684 16
135.0437 676 6
136.0519 864 8
137.0466 1252 12
137.0596 10524 104
138.0662 1532 15
139.0539 844 8
141.0706 944 9
143.0491 512 5
144.0567 936 9
145.0519 584 5
145.0645 4008 39
146.0605 1908 18
146.0724 816 8
147.0441 2376 23
147.0678 1668 16
147.0797 756 7
148.0516 2924 28
148.0757 2668 26
149.0588 2428 24
150.0548 6080 60
151.038 1104 10
151.0576 752 7
151.0747 2864 28
152.0685 4100 40
153.0554 672 6
153.0695 2180 21
154.0745 892 8
155.0508 540 5
155.0675 564 5
155.0838 656 6
156.0565 972 9
157.0631 572 5
158.0589 1936 19
158.072 1004 9
159.0435 1112 11
159.0676 648 6
159.0794 568 5
160.052 1612 15
160.0758 2564 25
161.0472 908 9
161.0592 3276 32
161.0815 1168 11
162.0664 852 8
163.037 564 5
163.0618 524 5
163.0742 1732 17
164.0697 2292 22
165.0552 832 8
165.0743 5996 59
166.0628 2420 23
166.0776 2532 25
167.047 776 7
167.0703 1340 13
167.0852 3804 37
168.0569 940 9
168.0799 588 5
169.0648 1852 18
170.0708 900 8
171.0467 564 5
171.0673 512 5
171.0796 1704 16
172.0509 652 6
172.0757 904 8
173.0595 2440 24
173.0844 584 5
174.057 1244 12
174.067 1580 15
174.0922 736 7
175.0395 796 7
175.063 2532 25
175.0741 2888 28
176.0699 9708 96
176.0814 5972 59
177.0542 3456 34
177.0721 2512 24
177.0883 1716 17
178.0614 1056 10
178.0774 4264 42
179.0704 4948 49
179.0848 5088 50
180.0566 1400 13
180.0857 1764 17
181.0647 6388 63
181.0854 13324 132
182.0717 4020 39
182.0893 1348 13
183.0445 600 5
183.0798 3488 34
184.0529 1144 11
184.0781 916 9
184.0878 1468 14
185.0591 1240 12
185.0947 672 6
186.0583 584 5
186.0656 636 6
187.0387 628 6
187.0742 1204 11
188.071 5500 54
189.0551 1312 13
189.0726 3296 32
189.0927 752 7
190.0624 2012 19
190.0738 1592 15
190.0865 2280 22
191.0535 564 5
191.0698 4888 48
191.0851 3748 37
192.0653 3772 37
192.0916 1764 17
193.0672 2968 29
193.0886 1500 14
193.0986 1460 14
194.0723 5132 50
194.097 1424 14
195.0452 904 8
195.08 15652 155
195.1002 1060 10
196.0514 1104 10
196.0873 7220 71
197.0593 5160 51
197.0954 3272 32
198.0668 4468 44
198.0966 1252 12
199.0746 7660 75
199.1129 508 5
201.0556 1528 15
201.0819 988 9
202.0613 844 8
202.0822 1292 12
203.0709 1112 11
203.0937 7164 71
204.0652 6840 67
204.099 1128 11
205.066 6556 64
205.0848 3056 30
206.0731 6664 66
206.0917 3216 31
207.08 16972 168
207.1016 6868 68
208.0522 2672 26
208.0869 8956 88
209.0594 6072 60
209.0957 10264 101
209.1174 964 9
210.0668 6224 61
210.0967 2372 23
211.0747 13144 130
211.1104 3552 35
212.047 1268 12
212.0827 10996 108
212.1081 1100 10
213.0539 1648 16
213.09 5592 55
214.0608 1984 19
214.0935 1644 16
215.0703 2356 23
215.0935 528 5
215.1018 616 6
216.0773 1584 15
216.1045 508 5
217.0662 2200 21
217.0849 1008 9
218.0786 3448 34
219.0456 616 6
219.0819 7504 74
220.0527 2500 24
220.0888 5336 52
221.0594 4808 47
221.0954 7740 76
222.0673 6152 60
222.0922 4332 42
223.0748 25312 250
223.1076 1924 19
224.0828 26012 257
224.1074 3000 29
225.055 4768 47
225.0889 14820 146
226.0614 4728 46
226.0966 7676 76
227.0703 22408 222
227.1054 6708 66
228.0749 5640 55
228.1047 1348 13
229.0479 700 6
229.085 3032 30
229.1107 760 7
230.0575 792 7
230.0804 700 6
231.0862 1236 12
231.0993 1284 12
232.0507 504 4
232.0827 1132 11
233.0603 4376 43
233.0827 2080 20
233.0961 1352 13
234.0673 6996 69
234.0899 4516 44
234.1122 3452 34
235.0753 29864 296
235.099 2424 24
236.0464 2584 25
236.0815 18664 185
236.107 6208 61
237.055 6824 67
237.0907 24512 242
237.1138 3724 36
238.0612 3940 39
238.0973 12428 123
238.1205 1088 10
239.0703 11140 110
239.1067 35728 354
240.0781 20928 207
240.1074 9004 89
241.0492 1208 11
241.0853 23132 229
241.11 2380 23
242.058 1496 14
242.0924 14004 138
243.0648 4880 48
243.0982 4400 43
244.073 2612 25
244.1025 1080 10
245.0611 660 6
245.0774 1148 11
245.1033 744 7
246.0714 1232 12
246.0914 1488 14
246.1106 824 8
247.0375 604 5
247.0751 6384 63
247.0982 1824 18
248.0457 952 9
248.0823 7140 70
248.1062 2248 22
249.0536 2752 27
249.0902 12136 120
250.0619 7060 69
250.0946 13832 137
251.0703 40220 398
251.106 19060 188
252.0776 36104 357
252.1057 13580 134
253.0493 4676 46
253.0839 19180 190
253.1088 5820 57
254.0552 2452 24
254.091 10972 108
254.1175 3048 30
255.0648 22896 226
255.1014 26076 258
256.0708 10040 99
257.0455 1232 12
257.0793 5620 55
257.1111 4012 39
258.0881 4560 45
258.1147 2604 25
259.0954 3284 32
259.1204 660 6
260.1025 1136 11
261.055 1332 13
261.0883 1436 14
262.062 1528 15
262.0861 3660 36
263.07 19292 191
263.0943 5272 52
264.0464 728 7
264.076 10252 101
264.1017 12380 122
265.0499 3088 30
265.086 31340 310
265.1079 6680 66
266.0544 1500 14
266.0916 19340 191
266.1158 6148 60
267.0645 6816 67
267.1017 100784 999
268.073 19068 189
268.102 34516 342
269.0798 20112 199
269.1062 8084 80
270.088 17632 174
270.1129 5576 55
271.0594 2104 20
271.0941 12152 120
271.1176 2144 21
272.0658 2208 21
272.0969 4556 45
272.1283 3980 39
273.074 1668 16
273.1117 2452 24
274.0863 1000 9
275.0733 800 7
275.0927 1328 13
276.0787 1968 19
276.1014 2652 26
277.0857 6784 67
277.106 2792 27
278.0564 1768 17
278.0888 13792 136
278.1155 4108 40
279.0651 19792 196
279.0988 14264 141
280.0726 15276 151
280.0976 17712 175
280.1321 1624 16
281.0442 1448 14
281.078 8092 80
281.1146 12308 122
282.0854 7300 72
282.1215 29272 290
283.0604 2660 26
283.0966 53104 526
283.123 8228 81
284.0667 1496 14
284.1001 16624 164
284.1279 5924 58
285.0751 5828 57
285.1106 17504 173
286.109 13152 130
286.143 1024 10
287.0911 14972 148
288.096 3032 30
289.1077 1052 10
290.0833 656 6
290.1179 1076 10
291.0933 1924 19
291.1227 636 6
292.0966 10880 107
292.1313 792 7
293.0812 10968 108
293.1043 10548 104
294.0867 10776 106
294.1127 15964 158
295.0967 73708 730
296.0687 7752 76
296.1271 8372 82
297.0742 3060 30
297.1099 10944 108
298.0821 3096 30
298.1179 10708 106
298.1434 4396 43
299.0883 3956 39
299.1194 7324 72
300.0888 5420 53
300.1236 38844 385
301.1288 11552 114
302.1141 2416 23
302.1346 2148 21
303.1195 700 6
304.0969 788 7
305.1032 1236 12
306.0763 732 7
306.1119 3648 36
307.0967 2048 20
307.1196 2660 26
308.0928 4572 45
308.1281 7492 74
309.0782 1020 10
309.1067 9436 93
310.0849 2560 25
310.114 23076 228
311.0918 48508 480
312.0951 10372 102
312.1231 9360 92
313.0962 4788 47
313.1258 2272 22
313.1408 2308 22
314.1025 10792 106
314.1394 5308 52
315.1076 3180 31
315.1428 2180 21
316.1093 772 7
316.1524 1412 13
319.0853 544 5
320.092 2480 24
320.1274 1160 11
321.0984 3216 31
322.0734 636 6
322.1062 1704 16
322.1415 1112 11
323.1154 3148 31
323.1501 700 6
324.1233 17804 176
325.1085 6552 64
325.1276 5644 55
326.114 6308 62
326.1392 5400 53
327.1129 3152 31
327.1441 2232 22
328.1177 15924 157
329.1219 4328 42
330.1275 728 7
334.1079 1612 15
335.1138 660 6
336.0889 1316 13
336.1249 1428 14
337.094 1252 12
337.1245 572 5
338.1015 712 7
338.1395 3412 33
339.1467 3868 38
340.1204 836 8
340.1539 2960 29
341.1395 1752 17
342.0962 1020 10
342.1339 10620 105
343.1405 4408 43
344.1436 1024 10
351.1113 1520 15
352.1186 2796 27
353.1255 672 6
358.1643 2104 20
366.1338 980 9
367.139 1116 11
384.1473 768 7
//
