ACCESSION: MSBNK-LCSB-LU032804
RECORD_TITLE: Colchicine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 328
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7690
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7687
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 399.1682
CH$SMILES: COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=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
64-86-8
CH$LINK: CHEBI
27882
CH$LINK: KEGG
C07592
CH$LINK: PUBCHEM
CID:6167
CH$LINK: INCHIKEY
IAKHMKGGTNLKSZ-INIZCTEOSA-N
CH$LINK: CHEMSPIDER
5933
AC$INSTRUMENT: Q Exactive 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 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.647 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10574971.875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0gbj-0191000000-433aa0696839f17e69cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.61
56.0495 C3H6N+ 1 56.0495 0.38
60.0444 C2H6NO+ 1 60.0444 -0.37
65.0385 C5H5+ 1 65.0386 -1.01
68.0493 C4H6N+ 1 68.0495 -2.22
70.0287 C3H4NO+ 1 70.0287 -0.92
71.0491 C4H7O+ 1 71.0491 -1.08
75.0439 C3H7O2+ 1 75.0441 -1.72
78.0464 C6H6+ 1 78.0464 0.17
79.0542 C6H7+ 1 79.0542 0.21
80.0495 C5H6N+ 1 80.0495 0.12
84.0443 C4H6NO+ 1 84.0444 -1.11
85.0284 C4H5O2+ 1 85.0284 -0.55
86.06 C4H8NO+ 1 86.06 -0.93
91.0542 C7H7+ 1 91.0542 -0.84
94.0413 C6H6O+ 1 94.0413 0.07
95.0491 C6H7O+ 1 95.0491 -0.14
100.0393 C4H6NO2+ 1 100.0393 0.14
103.0543 C8H7+ 1 103.0542 0.4
104.049 C7H6N+ 1 104.0495 -4.52
104.062 C8H8+ 1 104.0621 -0.44
105.0699 C8H9+ 1 105.0699 0.04
107.0491 C7H7O+ 1 107.0491 -0.37
109.0646 C7H9O+ 1 109.0648 -2.11
110.0362 C6H6O2+ 1 110.0362 -0.52
110.0599 C6H8NO+ 1 110.06 -1.68
111.044 C6H7O2+ 1 111.0441 -0.76
115.0543 C9H7+ 1 115.0542 0.64
116.0619 C9H8+ 1 116.0621 -1.44
117.0697 C9H9+ 1 117.0699 -1.19
118.0649 C8H8N+ 1 118.0651 -1.71
119.0491 C8H7O+ 1 119.0491 -0.01
119.073 C8H9N+ 1 119.073 0.78
121.0647 C8H9O+ 1 121.0648 -0.51
122.0361 C7H6O2+ 1 122.0362 -0.77
123.0438 C7H7O2+ 1 123.0441 -1.98
125.0597 C7H9O2+ 1 125.0597 0.01
128.062 C10H8+ 1 128.0621 -0.54
130.0414 C9H6O+ 1 130.0413 0.99
130.0651 C9H8N+ 1 130.0651 -0.23
131.0491 C9H7O+ 1 131.0491 -0.39
132.0571 C9H8O+ 1 132.057 0.79
133.0522 C8H7NO+ 1 133.0522 -0.21
133.0649 C9H9O+ 1 133.0648 0.46
134.0604 C8H8NO+ 1 134.06 2.66
135.0441 C8H7O2+ 1 135.0441 0.22
136.0518 C8H8O2+ 1 136.0519 -0.77
136.0758 C8H10NO+ 1 136.0757 0.54
137.0471 C7H7NO2+ 1 137.0471 -0.05
137.0597 C8H9O2+ 1 137.0597 0.15
138.0675 C8H10O2+ 1 138.0675 -0.27
139.0542 C11H7+ 1 139.0542 -0.39
144.0571 C10H8O+ 1 144.057 0.83
145.0648 C10H9O+ 1 145.0648 0.11
146.06 C9H8NO+ 1 146.06 -0.48
146.0723 C10H10O+ 1 146.0726 -1.86
147.044 C9H7O2+ 1 147.0441 -0.11
147.0679 C9H9NO+ 1 147.0679 0.27
147.0805 C10H11O+ 1 147.0804 0.56
148.0515 C9H8O2+ 1 148.0519 -2.36
148.0756 C9H10NO+ 1 148.0757 -0.44
149.0465 C8H7NO2+ 2 149.0471 -3.94
149.0595 C9H9O2+ 1 149.0597 -1.09
150.0551 C8H8NO2+ 1 150.055 0.68
150.0675 C9H10O2+ 1 150.0675 -0.15
151.039 C8H7O3+ 1 151.039 0.02
151.0754 C9H11O2+ 1 151.0754 0.47
152.0634 C12H8+ 1 152.0621 8.89
152.0706 C8H10NO2+ 1 152.0706 0.1
153.0699 C12H9+ 1 153.0699 -0.02
158.06 C10H8NO+ 1 158.06 -0.53
158.0726 C11H10O+ 1 158.0726 -0.16
159.0438 C10H7O2+ 1 159.0441 -1.91
159.068 C10H9NO+ 1 159.0679 0.55
159.0803 C11H11O+ 1 159.0804 -0.72
160.0519 C10H8O2+ 1 160.0519 0.12
160.0757 C10H10NO+ 1 160.0757 -0.2
161.0474 C9H7NO2+ 1 161.0471 1.77
161.0596 C10H9O2+ 1 161.0597 -0.52
162.055 C9H8NO2+ 1 162.055 0.46
162.0674 C10H10O2+ 1 162.0675 -0.88
163.0754 C10H11O2+ 1 163.0754 0.45
164.0703 C9H10NO2+ 2 164.0706 -1.74
165.07 C13H9+ 1 165.0699 0.83
165.0785 C9H11NO2+ 1 165.0784 0.23
166.0626 C9H10O3+ 2 166.0624 1.2
166.0777 C13H10+ 1 166.0777 0.11
167.0704 C9H11O3+ 1 167.0703 0.57
167.0856 C13H11+ 1 167.0855 0.22
168.0785 C12H10N+ 2 168.0808 -13.46
169.0649 C12H9O+ 1 169.0648 0.93
170.0724 C12H10O+ 1 170.0726 -1.21
172.0524 C11H8O2+ 1 172.0519 2.88
172.0758 C11H10NO+ 1 172.0757 0.45
173.0597 C11H9O2+ 1 173.0597 -0.29
173.0835 C11H11NO+ 1 173.0835 0.12
174.0676 C11H10O2+ 1 174.0675 0.25
174.0915 C11H12NO+ 1 174.0913 0.75
175.0393 C10H7O3+ 2 175.039 1.63
175.0627 C10H9NO2+ 2 175.0628 -0.32
175.0752 C11H11O2+ 1 175.0754 -0.78
176.0706 C10H10NO2+ 1 176.0706 -0.13
176.0832 C11H12O2+ 1 176.0832 0.03
177.0548 C10H9O3+ 2 177.0546 0.87
177.0697 C14H9+ 1 177.0699 -1.19
177.0782 C10H11NO2+ 2 177.0784 -1.06
177.0912 C11H13O2+ 1 177.091 1.08
178.0628 C10H10O3+ 2 178.0624 1.91
178.0778 C14H10+ 1 178.0777 0.81
178.0858 C10H12NO2+ 2 178.0863 -2.49
179.0706 C10H11O3+ 2 179.0703 2
179.0855 C14H11+ 1 179.0855 -0.12
180.0573 C13H8O+ 1 180.057 1.65
180.0801 C13H10N+ 2 180.0808 -3.89
180.0936 C14H12+ 1 180.0934 1.34
181.0646 C13H9O+ 1 181.0648 -0.96
181.0859 C10H13O3+ 1 181.0859 -0.26
181.1007 C14H13+ 1 181.1012 -2.77
182.0728 C13H10O+ 1 182.0726 0.91
183.0804 C13H11O+ 1 183.0804 -0.24
184.0521 C12H8O2+ 1 184.0519 1.24
184.0755 C12H10NO+ 2 184.0757 -0.87
185.0599 C12H9O2+ 1 185.0597 0.84
185.0963 C13H13O+ 1 185.0961 1.2
186.0538 C11H8NO2+ 2 186.055 -6.27
186.0668 C12H10O2+ 1 186.0675 -4.15
187.075 C12H11O2+ 1 187.0754 -2.07
188.046 C11H8O3+ 1 188.0468 -4.18
188.0707 C11H10NO2+ 2 188.0706 0.74
188.0828 C12H12O2+ 1 188.0832 -1.87
189.0546 C11H9O3+ 2 189.0546 0.14
189.0702 C15H9+ 1 189.0699 1.53
189.0786 C11H11NO2+ 1 189.0784 0.92
190.0511 C10H8NO3+ 1 190.0499 6.28
190.0625 C11H10O3+ 2 190.0624 0.32
190.0777 C15H10+ 1 190.0777 -0.22
190.0856 C11H12NO2+ 2 190.0863 -3.48
191.0705 C11H11O3+ 2 191.0703 1.14
191.0853 C15H11+ 1 191.0855 -1.08
192.057 C14H8O+ 1 192.057 0.19
192.0656 C10H10NO3+ 2 192.0655 0.46
192.0781 C11H12O3+ 2 192.0781 -0.11
192.0937 C15H12+ 1 192.0934 1.81
193.0651 C14H9O+ 1 193.0648 1.71
193.0742 C10H11NO3+ 1 193.0733 4.59
193.1013 C15H13+ 1 193.1012 0.56
194.0727 C14H10O+ 1 194.0726 0.31
194.0961 C14H12N+ 2 194.0964 -1.52
195.0443 C13H7O2+ 1 195.0441 1.01
195.0804 C14H11O+ 1 195.0804 -0.05
196.0882 C14H12O+ 1 196.0883 -0.49
197.0596 C13H9O2+ 1 197.0597 -0.35
197.0839 C13H11NO+ 1 197.0835 1.79
197.0961 C14H13O+ 1 197.0961 0.07
198.0675 C13H10O2+ 1 198.0675 -0.24
198.091 C13H12NO+ 2 198.0913 -1.81
199.0753 C13H11O2+ 1 199.0754 -0.37
201.0547 C12H9O3+ 2 201.0546 0.34
201.0905 C13H13O2+ 1 201.091 -2.74
202.0774 C16H10+ 1 202.0777 -1.59
202.0866 C12H12NO2+ 2 202.0863 1.69
203.0707 C12H11O3+ 2 203.0703 2.11
203.0847 C16H11+ 1 203.0855 -3.96
203.0941 C12H13NO2+ 2 203.0941 0.28
204.0655 C11H10NO3+ 2 204.0655 0.12
204.079 C12H12O3+ 2 204.0781 4.37
205.0646 C15H9O+ 1 205.0648 -0.78
205.074 C11H11NO3+ 1 205.0733 3.2
205.0851 C12H13O3+ 1 205.0859 -4.18
206.0722 C15H10O+ 1 206.0726 -1.86
206.0818 C11H12NO3+ 1 206.0812 3.06
206.095 C12H14O3+ 2 206.0937 5.93
207.069 C14H9NO+ 1 207.0679 5.63
207.0803 C15H11O+ 1 207.0804 -0.5
207.1016 C12H15O3+ 2 207.1016 0.11
208.052 C14H8O2+ 1 208.0519 0.45
208.0767 C14H10NO+ 1 208.0757 4.68
208.088 C15H12O+ 1 208.0883 -1.2
209.0599 C14H9O2+ 1 209.0597 0.98
209.0844 C14H11NO+ 1 209.0835 4.17
209.096 C15H13O+ 1 209.0961 -0.59
210.0674 C14H10O2+ 1 210.0675 -0.74
210.0915 C14H12NO+ 2 210.0913 0.54
210.1037 C15H14O+ 1 210.1039 -1
211.0753 C14H11O2+ 1 211.0754 -0.13
211.1004 C14H13NO+ 1 211.0992 6.06
211.1115 C15H15O+ 1 211.1117 -1.04
212.0719 C13H10NO2+ 1 212.0706 6.17
212.0831 C14H12O2+ 1 212.0832 -0.46
212.1058 C14H14NO+ 2 212.107 -5.53
213.0549 C13H9O3+ 2 213.0546 1.32
213.0908 C14H13O2+ 1 213.091 -1.01
214.0863 C13H12NO2+ 2 214.0863 0.39
215.0703 C13H11O3+ 2 215.0703 0.22
216.0789 C13H12O3+ 2 216.0781 3.71
217.0647 C16H9O+ 1 217.0648 -0.45
217.0858 C13H13O3+ 2 217.0859 -0.78
218.0719 C16H10O+ 1 218.0726 -3.29
218.0827 C12H12NO3+ 1 218.0812 6.82
218.093 C13H14O3+ 1 218.0937 -3.55
219.0685 C15H9NO+ 2 219.0679 2.68
219.0789 C16H11O+ 1 219.0804 -7.15
219.0893 C12H13NO3+ 2 219.089 1.38
220.0518 C15H8O2+ 1 220.0519 -0.19
220.0755 C15H10NO+ 2 220.0757 -0.98
220.0881 C16H12O+ 1 220.0883 -0.86
220.0972 C12H14NO3+ 2 220.0968 1.95
221.0599 C15H9O2+ 1 221.0597 1
221.084 C15H11NO+ 2 221.0835 2.15
221.0957 C16H13O+ 1 221.0961 -1.79
222.0674 C15H10O2+ 1 222.0675 -0.69
222.0919 C15H12NO+ 2 222.0913 2.72
222.1132 C12H16NO3+ 1 222.1125 3.42
223.0753 C15H11O2+ 1 223.0754 -0.05
223.0991 C15H13NO+ 2 223.0992 -0.21
223.1114 C16H15O+ 1 223.1117 -1.32
224.0715 C14H10NO2+ 1 224.0706 3.8
224.0831 C15H12O2+ 1 224.0832 -0.57
224.1066 C15H14NO+ 2 224.107 -1.82
225.0543 C14H9O3+ 2 225.0546 -1.25
225.0786 C14H11NO2+ 2 225.0784 0.76
225.0908 C15H13O2+ 1 225.091 -0.88
226.0629 C14H10O3+ 2 226.0624 1.88
226.0863 C14H12NO2+ 2 226.0863 0.24
226.0989 C15H14O2+ 1 226.0988 0.49
227.0703 C14H11O3+ 2 227.0703 -0.05
227.1065 C15H15O2+ 1 227.1067 -0.63
228.066 C13H10NO3+ 2 228.0655 2.06
228.0781 C14H12O3+ 2 228.0781 0.04
228.1017 C14H14NO2+ 2 228.1019 -0.72
229.086 C14H13O3+ 2 229.0859 0.46
231.1022 C14H15O3+ 2 231.1016 2.82
232.0759 C16H10NO+ 2 232.0757 0.85
233.06 C16H9O2+ 1 233.0597 1.09
233.0828 C16H11NO+ 2 233.0835 -3.12
233.0955 C17H13O+ 1 233.0961 -2.68
234.0676 C16H10O2+ 1 234.0675 0.2
234.0911 C16H12NO+ 2 234.0913 -1.2
234.1127 C13H16NO3+ 2 234.1125 0.91
235.0753 C16H11O2+ 1 235.0754 -0.04
235.099 C16H13NO+ 2 235.0992 -0.91
236.047 C15H8O3+ 2 236.0468 0.73
236.0707 C15H10NO2+ 2 236.0706 0.32
236.0831 C16H12O2+ 1 236.0832 -0.4
236.1063 C16H14NO+ 2 236.107 -2.75
237.0548 C15H9O3+ 2 237.0546 0.75
237.0784 C15H11NO2+ 2 237.0784 0.02
237.0909 C16H13O2+ 1 237.091 -0.57
237.1145 C16H15NO+ 2 237.1148 -1.5
238.0631 C15H10O3+ 2 238.0624 2.82
238.0858 C15H12NO2+ 2 238.0863 -2.01
238.0989 C16H14O2+ 1 238.0988 0.48
239.0702 C15H11O3+ 2 239.0703 -0.42
239.0943 C15H13NO2+ 2 239.0941 1.09
239.1065 C16H15O2+ 1 239.1067 -0.46
240.0652 C14H10NO3+ 2 240.0655 -1.28
240.078 C15H12O3+ 2 240.0781 -0.33
240.1018 C15H14NO2+ 2 240.1019 -0.23
240.1149 C16H16O2+ 1 240.1145 1.54
241.0858 C15H13O3+ 2 241.0859 -0.5
242.0584 C14H10O4+ 2 242.0574 4.48
242.081 C14H12NO3+ 2 242.0812 -0.84
242.0937 C15H14O3+ 2 242.0937 -0.29
243.065 C14H11O4+ 2 243.0652 -0.6
243.0889 C14H13NO3+ 2 243.089 -0.19
243.1021 C15H15O3+ 2 243.1016 2
244.0733 C14H12O4+ 2 244.073 1.3
246.0912 C17H12NO+ 2 246.0913 -0.63
247.0757 C17H11O2+ 1 247.0754 1.21
247.0989 C17H13NO+ 2 247.0992 -1.1
248.0699 C16H10NO2+ 2 248.0706 -2.89
248.0835 C17H12O2+ 1 248.0832 1.16
248.1067 C17H14NO+ 2 248.107 -1.07
249.0546 C16H9O3+ 2 249.0546 0.05
249.0781 C16H11NO2+ 2 249.0784 -1.26
249.0912 C17H13O2+ 1 249.091 0.87
250.0628 C16H10O3+ 2 250.0624 1.35
250.0862 C16H12NO2+ 2 250.0863 -0.26
250.0992 C17H14O2+ 1 250.0988 1.38
250.1222 C17H16NO+ 2 250.1226 -1.94
251.0702 C16H11O3+ 2 251.0703 -0.15
251.0939 C16H13NO2+ 2 251.0941 -0.6
251.1068 C17H15O2+ 1 251.1067 0.61
252.0782 C16H12O3+ 2 252.0781 0.42
252.1019 C16H14NO2+ 2 252.1019 -0.15
252.115 C17H16O2+ 1 252.1145 1.96
253.0506 C15H9O4+ 2 253.0495 4.09
253.0731 C15H11NO3+ 2 253.0733 -1.12
253.0861 C16H13O3+ 2 253.0859 0.62
253.1227 C17H17O2+ 1 253.1223 1.55
254.0575 C15H10O4+ 2 254.0574 0.67
254.0811 C15H12NO3+ 2 254.0812 -0.38
254.0939 C16H14O3+ 2 254.0937 0.75
254.117 C16H16NO2+ 2 254.1176 -2.15
255.0652 C15H11O4+ 2 255.0652 0.03
255.0898 C15H13NO3+ 2 255.089 3.18
255.1014 C16H15O3+ 2 255.1016 -0.48
256.0598 C14H10NO4+ 1 256.0604 -2.44
256.073 C15H12O4+ 2 256.073 -0.07
256.0959 C15H14NO3+ 2 256.0968 -3.43
256.1094 C16H16O3+ 2 256.1094 0.13
257.0807 C15H13O4+ 2 257.0808 -0.47
257.1038 C15H15NO3+ 2 257.1046 -3.22
257.1171 C16H17O3+ 2 257.1172 -0.62
258.089 C15H14O4+ 2 258.0887 1.51
258.1129 C15H16NO3+ 2 258.1125 1.84
259.0962 C15H15O4+ 2 259.0965 -1.25
261.0539 C17H9O3+ 2 261.0546 -2.76
261.0776 C17H11NO2+ 2 261.0784 -3.01
262.0624 C17H10O3+ 2 262.0624 0.01
262.0853 C17H12NO2+ 2 262.0863 -3.62
263.0704 C17H11O3+ 2 263.0703 0.32
263.0934 C17H13NO2+ 2 263.0941 -2.72
264.0421 C16H8O4+ 2 264.0417 1.35
264.0649 C16H10NO3+ 2 264.0655 -2.37
264.0787 C17H12O3+ 2 264.0781 2.47
264.1018 C17H14NO2+ 2 264.1019 -0.44
265.0499 C16H9O4+ 2 265.0495 1.54
265.0861 C17H13O3+ 2 265.0859 0.58
265.1092 C17H15NO2+ 2 265.1097 -1.85
266.0577 C16H10O4+ 2 266.0574 1.26
266.0805 C16H12NO3+ 2 266.0812 -2.43
266.094 C17H14O3+ 2 266.0937 1
266.1173 C17H16NO2+ 2 266.1176 -0.85
267.0903 C16H13NO3+ 2 267.089 4.74
267.1017 C17H15O3+ 2 267.1016 0.5
268.0731 C16H12O4+ 2 268.073 0.27
268.0968 C16H14NO3+ 2 268.0968 0.02
268.11 C17H16O3+ 2 268.1094 2.4
269.0808 C16H13O4+ 2 269.0808 -0.23
269.1043 C16H15NO3+ 2 269.1046 -1.15
269.1175 C17H17O3+ 2 269.1172 0.99
270.0759 C15H12NO4+ 1 270.0761 -0.59
270.0889 C16H14O4+ 2 270.0887 0.75
270.1114 C16H16NO3+ 2 270.1125 -3.79
270.1251 C17H18O3+ 2 270.125 0.38
271.0604 C15H11O5+ 2 271.0601 0.97
271.083 C15H13NO4+ 1 271.0839 -3.44
271.0968 C16H15O4+ 2 271.0965 1.28
272.0675 C15H12O5+ 2 272.0679 -1.54
272.0921 C15H14NO4+ 1 272.0917 1.24
272.1286 C16H18NO3+ 2 272.1281 1.66
273.1123 C16H17O4+ 2 273.1121 0.52
274.0851 C18H12NO2+ 2 274.0863 -4.37
275.0708 C18H11O3+ 2 275.0703 2.06
275.0942 C18H13NO2+ 2 275.0941 0.49
276.0782 C18H12O3+ 2 276.0781 0.36
276.1024 C18H14NO2+ 2 276.1019 1.67
277.0725 C17H11NO3+ 2 277.0733 -3.19
277.0861 C18H13O3+ 2 277.0859 0.76
277.11 C18H15NO2+ 2 277.1097 0.85
278.0571 C17H10O4+ 2 278.0574 -0.89
278.0808 C17H12NO3+ 2 278.0812 -1.46
278.0941 C18H14O3+ 2 278.0937 1.38
278.1172 C15H18O5+ 2 278.1149 8.47
279.0654 C17H11O4+ 2 279.0652 0.71
279.0881 C17H13NO3+ 2 279.089 -3.14
279.1021 C18H15O3+ 2 279.1016 1.78
279.1246 C18H17NO2+ 2 279.1254 -2.73
280.0569 C16H10NO4+ 1 280.0604 -12.61
280.0733 C17H12O4+ 2 280.073 1
280.0969 C17H14NO3+ 2 280.0968 0.22
281.0446 C16H9O5+ 2 281.0444 0.66
281.0676 C16H11NO4+ 1 281.0683 -2.29
281.0841 C20H11NO+ 2 281.0835 2.06
281.104 C17H15NO3+ 2 281.1046 -2.21
282.0752 C16H12NO4+ 1 282.0761 -3.29
282.1122 C17H16NO3+ 2 282.1125 -1.05
282.1256 C18H18O3+ 2 282.125 1.86
283.0965 C17H15O4+ 2 283.0965 0.12
284.0891 C16H14NO4+ 1 284.0917 -9.14
284.1052 C17H16O4+ 2 284.1043 2.98
284.1271 C17H18NO3+ 2 284.1281 -3.59
285.076 C16H13O5+ 2 285.0757 0.83
285.0989 C16H15NO4+ 1 285.0996 -2.3
286.0879 C19H12NO2+ 1 286.0863 5.71
286.1069 C16H16NO4+ 1 286.1074 -1.69
287.0913 C16H15O5+ 2 287.0914 -0.32
290.0809 C18H12NO3+ 2 290.0812 -0.8
291.0889 C18H13NO3+ 2 291.089 -0.2
292.0958 C18H14NO3+ 2 292.0968 -3.37
292.134 C19H18NO2+ 2 292.1332 2.55
293.081 C18H13O4+ 2 293.0808 0.58
293.1046 C18H15NO3+ 2 293.1046 -0.17
294.0754 C17H12NO4+ 1 294.0761 -2.46
294.0893 C18H14O4+ 2 294.0887 2.1
294.1127 C18H16NO3+ 2 294.1125 0.63
295.0969 C18H15O4+ 2 295.0965 1.33
295.1196 C18H17NO3+ 2 295.1203 -2.31
296.0682 C17H12O5+ 2 296.0679 0.8
296.0918 C17H14NO4+ 1 296.0917 0.17
296.1279 C18H18NO3+ 2 296.1281 -0.89
297.0754 C17H13O5+ 2 297.0757 -1.19
297.1139 C21H15NO+ 2 297.1148 -2.94
298.1202 C18H18O4+ 2 298.12 0.7
299.0915 C17H15O5+ 2 299.0914 0.38
299.1151 C17H17NO4+ 1 299.1152 -0.25
300.1229 C17H18NO4+ 1 300.123 -0.39
301.1312 C17H19NO4+ 1 301.1309 1.2
302.1152 C17H18O5+ 2 302.1149 1.08
304.0963 C19H14NO3+ 2 304.0968 -1.86
305.104 C19H15NO3+ 2 305.1046 -2.19
306.1121 C19H16NO3+ 2 306.1125 -1.12
307.119 C19H17NO3+ 2 307.1203 -4.23
308.091 C18H14NO4+ 1 308.0917 -2.25
308.1276 C19H18NO3+ 2 308.1281 -1.68
309.0959 C18H15NO4+ 1 309.0996 -11.85
309.1363 C19H19NO3+ 2 309.1359 1.25
310.1073 C18H16NO4+ 1 310.1074 -0.43
310.1219 C22H16NO+ 2 310.1226 -2.29
311.0916 C18H15O5+ 2 311.0914 0.63
311.1143 C18H17NO4+ 1 311.1152 -2.92
312.0863 C17H14NO5+ 1 312.0866 -0.96
312.1225 C18H18NO4+ 1 312.123 -1.67
314.1022 C17H16NO5+ 1 314.1023 -0.44
314.1373 C18H20NO4+ 1 314.1387 -4.55
315.1109 C17H17NO5+ 1 315.1101 2.43
320.0922 C19H14NO4+ 1 320.0917 1.43
320.1288 C20H18NO3+ 2 320.1281 1.97
321.0996 C19H15NO4+ 1 321.0996 0.06
322.1078 C19H16NO4+ 1 322.1074 1.35
322.1434 C20H20NO3+ 2 322.1438 -1.14
323.1144 C19H17NO4+ 1 323.1152 -2.56
323.1514 C20H21NO3+ 2 323.1516 -0.6
324.1229 C19H18NO4+ 1 324.123 -0.32
325.108 C19H17O5+ 2 325.1071 2.86
325.129 C19H19NO4+ 1 325.1309 -5.61
326.1148 C19H18O5+ 2 326.1149 -0.09
326.139 C19H20NO4+ 1 326.1387 0.83
327.1108 C18H17NO5+ 1 327.1101 2.03
328.1177 C18H18NO5+ 1 328.1179 -0.61
334.107 C20H16NO4+ 1 334.1074 -1.01
336.087 C19H14NO5+ 1 336.0866 1.05
336.1226 C20H18NO4+ 1 336.123 -1.43
337.0947 C19H15NO5+ 1 337.0945 0.65
338.1392 C20H20NO4+ 1 338.1387 1.4
339.1462 C20H21NO4+ 1 339.1465 -0.97
340.154 C20H22NO4+ 1 340.1543 -1.09
341.1392 C20H21O5+ 1 341.1384 2.38
342.1337 C19H20NO5+ 1 342.1336 0.21
343.1417 C19H21NO5+ 1 343.1414 0.8
351.1098 C20H17NO5+ 1 351.1101 -1.04
352.1184 C20H18NO5+ 1 352.1179 1.36
366.1343 C21H20NO5+ 1 366.1336 1.94
384.1462 C21H22NO6+ 1 384.1442 5.2
PK$NUM_PEAK: 445
PK$PEAK: m/z int. rel.int.
55.0178 6757.8 14
56.0495 16203.7 34
60.0444 30596.7 65
65.0385 5634 12
68.0493 5336.4 11
70.0287 12233.8 26
71.0491 2959.3 6
75.0439 8991.9 19
78.0464 3730.4 8
79.0542 3624.6 7
80.0495 5707.6 12
84.0443 10299.9 22
85.0284 4968.7 10
86.06 6320.5 13
91.0542 19181 41
94.0413 2713.2 5
95.0491 6847 14
100.0393 6479.1 13
103.0543 7427.3 15
104.049 4131.7 8
104.062 5255.5 11
105.0699 5873.4 12
107.0491 9572.7 20
109.0646 4152.7 8
110.0362 9605.1 20
110.0599 4607.9 9
111.044 8947.6 19
115.0543 7785.9 16
116.0619 3154.9 6
117.0697 6160.9 13
118.0649 5517.2 11
119.0491 15481 33
119.073 3330.5 7
121.0647 6113 13
122.0361 8044 17
123.0438 8381.7 18
125.0597 11110.8 23
128.062 3759.4 8
130.0414 3914.9 8
130.0651 8703.1 18
131.0491 11752.2 25
132.0571 6454 13
133.0522 47299.7 101
133.0649 9288 19
134.0604 2751.4 5
135.0441 4522.1 9
136.0518 3085.5 6
136.0758 5065.9 10
137.0471 7548.7 16
137.0597 78064.5 167
138.0675 8591.5 18
139.0542 3198.1 6
144.0571 4943 10
145.0648 26786.8 57
146.06 9235.2 19
146.0723 4810.4 10
147.044 12204.1 26
147.0679 5940.8 12
147.0805 4592.3 9
148.0515 14586.9 31
148.0756 20337 43
149.0465 3031.2 6
149.0595 8929.2 19
150.0551 38926.3 83
150.0675 5425 11
151.039 6874 14
151.0754 20398.6 43
152.0634 5373.2 11
152.0706 24565.8 52
153.0699 7287.8 15
158.06 8197.9 17
158.0726 3333.9 7
159.0438 6333.4 13
159.068 4058.2 8
159.0803 3565.7 7
160.0519 9415.7 20
160.0757 20999.6 45
161.0474 5893.6 12
161.0596 15666.8 33
162.055 5305.3 11
162.0674 5093.3 10
163.0754 16166.6 34
164.0703 13140.7 28
165.07 20502.5 44
165.0785 29829.8 64
166.0626 14309.7 30
166.0777 7155.1 15
167.0704 3650.4 7
167.0856 22596.7 48
168.0785 3855.1 8
169.0649 5810.8 12
170.0724 3408.1 7
172.0524 2910.1 6
172.0758 5779.6 12
173.0597 16323.9 35
173.0835 4081.4 8
174.0676 9613.9 20
174.0915 5867.7 12
175.0393 6520.7 14
175.0627 12495.9 26
175.0752 14634 31
176.0706 59690.3 128
176.0832 30451.3 65
177.0548 27521.5 59
177.0697 5964.2 12
177.0782 3654.3 7
177.0912 5194.5 11
178.0628 4371.2 9
178.0778 15241.3 32
178.0858 4608.2 9
179.0706 20968.9 45
179.0855 28762.2 61
180.0573 5997.8 12
180.0801 3654.9 7
180.0936 2926.2 6
181.0646 26817.8 57
181.0859 70589 151
181.1007 7176 15
182.0728 20128 43
183.0804 16512.4 35
184.0521 5020 10
184.0755 3440.5 7
185.0599 9583.2 20
185.0963 3643.1 7
186.0538 3270 7
186.0668 3370.9 7
187.075 6601.8 14
188.046 2536.1 5
188.0707 28026.9 60
188.0828 16115.8 34
189.0546 4345.3 9
189.0702 12941.6 27
189.0786 3428.3 7
190.0511 3463.2 7
190.0625 10437.5 22
190.0777 4907.3 10
190.0856 14077 30
191.0705 26979.6 57
191.0853 21494.7 46
192.057 4153.9 8
192.0656 19202.1 41
192.0781 3510.5 7
192.0937 5035.9 10
193.0651 12764.6 27
193.0742 3664.3 7
193.1013 4428.6 9
194.0727 19891.9 42
194.0961 4299.1 9
195.0443 5400.9 11
195.0804 72740.2 156
196.0882 29674 63
197.0596 24100.9 51
197.0839 3246.7 6
197.0961 15879.6 34
198.0675 15429.8 33
198.091 4528.7 9
199.0753 34783.9 74
201.0547 6127.5 13
201.0905 3013.4 6
202.0774 4852.8 10
202.0866 5189.1 11
203.0707 4371.5 9
203.0847 4549.8 9
203.0941 30716.2 66
204.0655 27108.8 58
204.079 8270.8 17
205.0646 33115.8 71
205.074 7212.4 15
205.0851 13233.2 28
206.0722 37345.5 80
206.0818 7576.2 16
206.095 10686.6 22
207.069 5193.4 11
207.0803 81838.1 175
207.1016 27532.9 59
208.052 8838 18
208.0767 5111.1 10
208.088 37632.3 80
209.0599 25847.6 55
209.0844 6207.3 13
209.096 39687.3 85
210.0674 28068.7 60
210.0915 5578.1 11
210.1037 4915.8 10
211.0753 63013.6 135
211.1004 5030.1 10
211.1115 20268.6 43
212.0719 2769.2 5
212.0831 36340 78
212.1058 3277.6 7
213.0549 4621.5 9
213.0908 21427.3 46
214.0863 3876.9 8
215.0703 12398.8 26
216.0789 5057.4 10
217.0647 11737.6 25
217.0858 4135.5 8
218.0719 6725.8 14
218.0827 14685.7 31
218.093 4207.3 9
219.0685 5881.3 12
219.0789 30063.2 64
219.0893 9368.4 20
220.0518 8036.9 17
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220.0881 19649.8 42
220.0972 11492 24
221.0599 26166.1 56
221.084 5290.6 11
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222.0674 26473.9 56
222.0919 19443.3 41
222.1132 4090.7 8
223.0753 123671.3 265
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224.0715 9182.7 19
224.0831 116036.8 249
224.1066 10331.3 22
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225.0786 9835.6 21
225.0908 65739.8 141
226.0629 17435.9 37
226.0863 14714 31
226.0989 25491.1 54
227.0703 110265.1 236
227.1065 31895.9 68
228.066 3695 7
228.0781 10576.6 22
228.1017 4384.5 9
229.086 8573.3 18
231.1022 3658 7
232.0759 4239.5 9
233.06 29033.8 62
233.0828 6665.5 14
233.0955 5001.4 10
234.0676 40719.3 87
234.0911 24127.4 51
234.1127 10761.6 23
235.0753 161868.2 347
235.099 12393.1 26
236.047 7857.6 16
236.0707 14242.9 30
236.0831 76442.4 164
236.1063 34811.7 74
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237.0784 12024.8 25
237.0909 121201.9 260
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238.0989 43360.6 93
239.0702 44239.1 95
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240.0652 7387.8 15
240.078 92302.4 198
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240.1149 11746.8 25
241.0858 105025.2 225
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242.0937 50566.1 108
243.065 23533.9 50
243.0889 5923 12
243.1021 7176.1 15
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246.0912 6734 14
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248.0699 8815.2 18
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249.0546 11902.4 25
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250.0862 48146.1 103
250.0992 49481 106
250.1222 3954.4 8
251.0702 191902 412
251.0939 22921.2 49
251.1068 79176.6 170
252.0782 152851.2 328
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252.115 20197.6 43
253.0506 15364.8 33
253.0731 14187.8 30
253.0861 67867.7 145
253.1227 6579.2 14
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254.0939 32646.2 70
254.117 18334.6 39
255.0652 107434 230
255.0898 5439.4 11
255.1014 94268.2 202
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257.1038 4775.6 10
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261.0539 5771.6 12
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262.0624 10807.6 23
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263.0704 103647.3 222
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264.0421 4268.9 9
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265.0499 10469.5 22
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271.0968 35199.9 75
272.0675 6946.6 14
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273.1123 7811.9 16
274.0851 3277.1 7
275.0708 4471.6 9
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276.0782 6098.6 13
276.1024 16865.4 36
277.0725 6191.6 13
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279.0654 103119.6 221
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281.104 23765.6 51
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384.1462 3929 8
//
