ACCESSION: MSBNK-LCSB-LU032806
RECORD_TITLE: Colchicine; LC-ESI-QFT; MS2; CE: 90; 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 7645
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7643
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 9690852.25
MS$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$SPLASH: splash10-0fyk-0970000000-d8ffe2864a35f15afac8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.4
55.0179 C3H3O+ 1 55.0178 0.75
56.0494 C3H6N+ 1 56.0495 -1.12
60.0444 C2H6NO+ 1 60.0444 -0.37
65.0386 C5H5+ 1 65.0386 -0.19
67.0542 C5H7+ 1 67.0542 -0.08
68.0494 C4H6N+ 1 68.0495 -0.87
68.9971 C3HO2+ 1 68.9971 0.06
70.0287 C3H4NO+ 1 70.0287 -1.25
71.0491 C4H7O+ 1 71.0491 -0.65
75.0441 C3H7O2+ 1 75.0441 0.01
78.0464 C6H6+ 1 78.0464 -0.03
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.64
81.0335 C5H5O+ 1 81.0335 0.7
81.0698 C6H9+ 1 81.0699 -0.82
84.0445 C4H6NO+ 1 84.0444 1.8
85.0284 C4H5O2+ 1 85.0284 -0.55
91.0543 C7H7+ 1 91.0542 0.75
93.0335 C6H5O+ 1 93.0335 0.05
94.0413 C6H6O+ 1 94.0413 -0.5
94.0651 C6H8N+ 1 94.0651 -0.24
95.0492 C6H7O+ 1 95.0491 0.9
102.0464 C8H6+ 1 102.0464 -0.23
103.0542 C8H7+ 1 103.0542 0.03
104.0495 C7H6N+ 1 104.0495 0.54
104.0621 C8H8+ 1 104.0621 0.22
105.0699 C8H9+ 1 105.0699 0.62
106.0651 C7H8N+ 1 106.0651 -0.54
107.0492 C7H7O+ 1 107.0491 0.2
108.0443 C6H6NO+ 1 108.0444 -0.59
109.0522 C6H7NO+ 1 109.0522 -0.41
109.065 C7H9O+ 1 109.0648 1.46
110.0363 C6H6O2+ 1 110.0362 0.31
111.0442 C6H7O2+ 1 111.0441 1.1
115.0542 C9H7+ 1 115.0542 0.04
116.062 C9H8+ 1 116.0621 -0.25
117.0575 C8H7N+ 1 117.0573 1.37
117.07 C9H9+ 1 117.0699 0.89
118.0414 C8H6O+ 1 118.0413 0.47
118.0649 C8H8N+ 1 118.0651 -1.51
119.0491 C8H7O+ 1 119.0491 0.06
119.0727 C8H9N+ 1 119.073 -2.36
120.0443 C7H6NO+ 1 120.0444 -0.39
120.0809 C8H10N+ 1 120.0808 1.25
121.0647 C8H9O+ 1 121.0648 -0.7
122.0362 C7H6O2+ 1 122.0362 0.04
122.0598 C7H8NO+ 1 122.06 -1.82
123.0442 C7H7O2+ 1 123.0441 1.43
125.0595 C7H9O2+ 1 125.0597 -1.7
128.0621 C10H8+ 1 128.0621 0.29
129.0699 C10H9+ 1 129.0699 0.2
130.0415 C9H6O+ 1 130.0413 1.69
130.0653 C9H8N+ 1 130.0651 1.18
131.0492 C9H7O+ 1 131.0491 0.77
131.073 C9H9N+ 1 131.073 0.38
132.0448 C8H6NO+ 1 132.0444 2.89
132.0571 C9H8O+ 1 132.057 0.9
132.0807 C9H10N+ 1 132.0808 -0.53
133.0523 C8H7NO+ 1 133.0522 0.71
133.0646 C9H9O+ 1 133.0648 -1.49
134.0601 C8H8NO+ 1 134.06 0.61
135.0315 C7H5NO2+ 1 135.0315 0.02
135.044 C8H7O2+ 1 135.0441 -0.34
136.0517 C8H8O2+ 1 136.0519 -1.21
137.0474 C7H7NO2+ 1 137.0471 1.62
137.0597 C8H9O2+ 1 137.0597 0.26
138.0675 C8H10O2+ 1 138.0675 -0.49
139.0542 C11H7+ 1 139.0542 -0.06
140.0622 C11H8+ 1 140.0621 0.94
141.0699 C11H9+ 1 141.0699 -0.02
142.0777 C11H10+ 1 142.0777 -0.32
143.049 C10H7O+ 1 143.0491 -0.67
143.0857 C11H11+ 1 143.0855 1.51
144.0569 C10H8O+ 1 144.057 -0.33
144.0808 C10H10N+ 1 144.0808 0.05
145.0523 C9H7NO+ 1 145.0522 0.45
145.0648 C10H9O+ 1 145.0648 0.22
146.0363 C9H6O2+ 1 146.0362 0.29
146.0601 C9H8NO+ 1 146.06 0.46
146.0725 C10H10O+ 1 146.0726 -0.5
147.0441 C9H7O2+ 1 147.0441 0.31
147.0681 C9H9NO+ 1 147.0679 1.41
148.052 C9H8O2+ 1 148.0519 0.53
148.0757 C9H10NO+ 1 148.0757 0.18
149.0474 C8H7NO2+ 1 149.0471 2.1
149.0596 C9H9O2+ 1 149.0597 -0.89
150.0551 C8H8NO2+ 1 150.055 0.68
150.0675 C9H10O2+ 1 150.0675 -0.15
151.0391 C8H7O3+ 1 151.039 0.73
151.0756 C9H11O2+ 1 151.0754 1.78
152.0621 C12H8+ 1 152.0621 0.36
153.0699 C12H9+ 1 153.0699 0.38
154.0777 C12H10+ 1 154.0777 0.3
155.0493 C11H7O+ 1 155.0491 0.76
155.0856 C12H11+ 1 155.0855 0.31
156.0569 C11H8O+ 1 156.057 -0.1
156.0809 C11H10N+ 1 156.0808 0.74
157.0648 C11H9O+ 1 157.0648 0.01
158.0602 C10H8NO+ 1 158.06 1.21
158.0729 C11H10O+ 1 158.0726 1.48
159.0443 C10H7O2+ 1 159.0441 1.45
159.068 C10H9NO+ 1 159.0679 0.55
159.0804 C11H11O+ 1 159.0804 0.05
160.0518 C10H8O2+ 1 160.0519 -0.36
160.0759 C10H10NO+ 1 160.0757 1.04
161.0477 C9H7NO2+ 1 161.0471 3.57
161.0597 C10H9O2+ 1 161.0597 0.04
162.0317 C9H6O3+ 2 162.0311 3.69
162.055 C9H8NO2+ 1 162.055 0.36
162.0674 C10H10O2+ 1 162.0675 -0.5
163.0541 C13H7+ 1 163.0542 -0.69
163.0623 C9H9NO2+ 2 163.0628 -2.71
163.0758 C10H11O2+ 1 163.0754 2.42
164.0622 C13H8+ 1 164.0621 1
164.0709 C9H10NO2+ 1 164.0706 1.51
165.07 C13H9+ 1 165.0699 0.65
166.0778 C13H10+ 1 166.0777 0.29
167.0491 C12H7O+ 1 167.0491 -0.1
167.0856 C13H11+ 1 167.0855 0.49
168.0571 C12H8O+ 1 168.057 0.65
168.0806 C12H10N+ 2 168.0808 -1.29
168.0933 C13H12+ 1 168.0934 -0.49
169.0649 C12H9O+ 1 169.0648 0.39
170.0598 C11H8NO+ 2 170.06 -1.64
170.0727 C12H10O+ 1 170.0726 0.32
171.0441 C11H7O2+ 1 171.0441 0.12
171.0676 C11H9NO+ 2 171.0679 -1.7
171.0806 C12H11O+ 1 171.0804 0.78
172.0521 C11H8O2+ 1 172.0519 1.11
172.0756 C11H10NO+ 2 172.0757 -0.7
173.0597 C11H9O2+ 1 173.0597 0.15
174.0552 C10H8NO2+ 1 174.055 1.41
174.0679 C11H10O2+ 1 174.0675 2.01
175.0389 C10H7O3+ 1 175.039 -0.29
175.0627 C10H9NO2+ 2 175.0628 -0.32
175.0757 C11H11O2+ 1 175.0754 2.19
176.0621 C14H8+ 1 176.0621 0.26
176.0708 C10H10NO2+ 1 176.0706 0.99
176.0833 C11H12O2+ 1 176.0832 0.46
177.07 C14H9+ 1 177.0699 0.62
178.0778 C14H10+ 1 178.0777 0.38
179.0715 C10H11O3+ 2 179.0703 7.03
179.0856 C14H11+ 1 179.0855 0.4
180.057 C13H8O+ 1 180.057 0.37
180.0808 C13H10N+ 1 180.0808 0.34
180.0936 C14H12+ 1 180.0934 1.26
181.0649 C13H9O+ 1 181.0648 0.39
181.0884 C10H13O3+ 2 181.0859 13.73
182.0598 C12H8NO+ 2 182.06 -1.34
182.0728 C13H10O+ 1 182.0726 0.74
182.0968 C13H12N+ 1 182.0964 1.8
183.0442 C12H7O2+ 1 183.0441 0.81
183.068 C12H9NO+ 1 183.0679 0.69
183.0805 C13H11O+ 1 183.0804 0.43
184.0521 C12H8O2+ 1 184.0519 1.32
184.0758 C12H10NO+ 1 184.0757 0.54
184.0883 C13H12O+ 1 184.0883 0.36
185.0599 C12H9O2+ 1 185.0597 1.08
185.0959 C13H13O+ 1 185.0961 -0.94
186.0552 C11H8NO2+ 1 186.055 1.28
186.0676 C12H10O2+ 1 186.0675 0.52
187.0395 C11H7O3+ 2 187.039 2.71
187.0756 C12H11O2+ 1 187.0754 1.44
188.0466 C11H8O3+ 1 188.0468 -1.18
188.0709 C11H10NO2+ 1 188.0706 1.79
189.0554 C11H9O3+ 2 189.0546 4.01
189.07 C15H9+ 1 189.0699 0.56
189.0795 C11H11NO2+ 1 189.0784 5.84
190.0499 C10H8NO3+ 2 190.0499 -0.06
190.0778 C15H10+ 1 190.0777 0.34
191.0494 C14H7O+ 1 191.0491 1.12
191.0856 C15H11+ 1 191.0855 0.36
192.0571 C14H8O+ 1 192.057 0.9
192.0655 C10H10NO3+ 2 192.0655 -0.1
192.0806 C14H10N+ 2 192.0808 -0.72
192.0911 C15H12+ 1 192.0934 -11.61
193.065 C14H9O+ 1 193.0648 1.32
193.0888 C14H11N+ 2 193.0886 0.81
193.1014 C15H13+ 1 193.1012 0.96
194.0728 C14H10O+ 1 194.0726 0.86
194.0961 C14H12N+ 2 194.0964 -1.52
195.0448 C13H7O2+ 1 195.0441 3.98
195.0806 C14H11O+ 1 195.0804 0.65
196.0521 C13H8O2+ 1 196.0519 0.95
196.0759 C13H10NO+ 2 196.0757 1.15
196.0884 C14H12O+ 1 196.0883 0.91
197.0599 C13H9O2+ 1 197.0597 0.97
197.0836 C13H11NO+ 2 197.0835 0.4
197.096 C14H13O+ 1 197.0961 -0.24
198.0676 C13H10O2+ 1 198.0675 0.45
198.0907 C13H12NO+ 2 198.0913 -3.27
199.0392 C12H7O3+ 2 199.039 1.21
199.0641 C12H9NO2+ 1 199.0628 6.62
199.0754 C13H11O2+ 1 199.0754 0.09
200.0471 C12H8O3+ 2 200.0468 1.3
200.0708 C12H10NO2+ 2 200.0706 0.89
200.0817 C13H12O2+ 1 200.0832 -7.43
201.0547 C12H9O3+ 2 201.0546 0.56
201.0909 C13H13O2+ 1 201.091 -0.46
202.0779 C16H10+ 1 202.0777 1.05
203.0857 C16H11+ 1 203.0855 1.07
204.0566 C15H8O+ 1 204.057 -1.56
204.0663 C11H10NO3+ 1 204.0655 3.86
204.0809 C15H10N+ 2 204.0808 0.81
205.065 C15H9O+ 1 205.0648 0.93
205.088 C12H13O3+ 2 205.0859 9.96
206.0726 C15H10O+ 1 206.0726 -0.23
206.0966 C15H12N+ 2 206.0964 1.07
207.0683 C14H9NO+ 2 207.0679 2.02
207.0806 C15H11O+ 1 207.0804 0.61
208.052 C14H8O2+ 1 208.0519 0.74
208.0759 C14H10NO+ 2 208.0757 1.08
208.0884 C15H12O+ 1 208.0883 0.48
208.112 C15H14N+ 2 208.1121 -0.28
209.0598 C14H9O2+ 1 209.0597 0.4
209.0838 C14H11NO+ 2 209.0835 1.32
209.0963 C15H13O+ 1 209.0961 0.87
210.0675 C14H10O2+ 1 210.0675 -0.23
210.0915 C14H12NO+ 2 210.0913 0.54
211.0634 C13H9NO2+ 1 211.0628 2.77
211.0753 C14H11O2+ 1 211.0754 -0.49
211.0992 C14H13NO+ 2 211.0992 -0.01
212.0469 C13H8O3+ 2 212.0468 0.51
212.0709 C13H10NO2+ 2 212.0706 1.28
212.0833 C14H12O2+ 1 212.0832 0.76
212.1077 C14H14NO+ 1 212.107 3.18
213.0547 C13H9O3+ 2 213.0546 0.25
213.0785 C13H11NO2+ 2 213.0784 0.51
213.0911 C14H13O2+ 1 213.091 0.64
214.0508 C12H8NO3+ 1 214.0499 4.49
214.0626 C13H10O3+ 2 214.0624 0.56
214.0864 C13H12NO2+ 2 214.0863 0.89
215.0703 C13H11O3+ 2 215.0703 -0.06
217.0649 C16H9O+ 1 217.0648 0.67
218.0723 C16H10O+ 1 218.0726 -1.54
218.0962 C13H14O3+ 2 218.0937 11.35
219.0442 C15H7O2+ 1 219.0441 0.83
219.0678 C15H9NO+ 2 219.0679 -0.31
219.0807 C16H11O+ 1 219.0804 1
220.052 C15H8O2+ 1 220.0519 0.71
220.0759 C15H10NO+ 2 220.0757 0.89
220.0884 C16H12O+ 1 220.0883 0.67
221.0599 C15H9O2+ 1 221.0597 0.66
221.0837 C15H11NO+ 2 221.0835 0.63
221.0964 C16H13O+ 1 221.0961 1.17
222.0553 C14H8NO2+ 2 222.055 1.45
222.0676 C15H10O2+ 1 222.0675 0.34
222.0916 C15H12NO+ 2 222.0913 1.34
223.0755 C15H11O2+ 1 223.0754 0.5
224.0708 C14H10NO2+ 2 224.0706 0.87
224.0834 C15H12O2+ 1 224.0832 0.86
224.1057 C15H14NO+ 2 224.107 -5.64
225.0547 C14H9O3+ 2 225.0546 0.37
225.0785 C14H11NO2+ 2 225.0784 0.42
225.0911 C15H13O2+ 1 225.091 0.54
226.0623 C14H10O3+ 2 226.0624 -0.68
226.0866 C14H12NO2+ 2 226.0863 1.52
226.0986 C15H14O2+ 1 226.0988 -1.13
227.0701 C14H11O3+ 2 227.0703 -0.86
227.1068 C15H15O2+ 1 227.1067 0.58
228.0417 C13H8O4+ 2 228.0417 -0.12
228.0655 C13H10NO3+ 2 228.0655 -0.15
228.0785 C14H12O3+ 2 228.0781 1.91
228.1022 C14H14NO2+ 2 228.1019 1.42
229.0496 C13H9O4+ 2 229.0495 0.43
229.0741 C13H11NO3+ 1 229.0733 3.41
229.0861 C14H13O3+ 2 229.0859 0.86
231.0796 C17H11O+ 1 231.0804 -3.54
232.0527 C16H8O2+ 1 232.0519 3.5
232.076 C16H10NO+ 2 232.0757 1.44
233.0601 C16H9O2+ 1 233.0597 1.88
233.0842 C16H11NO+ 2 233.0835 2.9
233.0958 C17H13O+ 1 233.0961 -1.24
234.0675 C16H10O2+ 1 234.0675 0.07
234.0909 C16H12NO+ 2 234.0913 -1.72
235.0627 C15H9NO2+ 2 235.0628 -0.16
235.0753 C16H11O2+ 1 235.0754 -0.36
235.0989 C16H13NO+ 2 235.0992 -1.04
236.0472 C15H8O3+ 2 236.0468 1.89
236.0707 C15H10NO2+ 2 236.0706 0.25
236.0835 C16H12O2+ 1 236.0832 1.28
236.1066 C16H14NO+ 2 236.107 -1.46
237.0548 C15H9O3+ 2 237.0546 0.94
237.0783 C15H11NO2+ 2 237.0784 -0.75
237.0913 C16H13O2+ 1 237.091 1.23
238.0624 C15H10O3+ 2 238.0624 -0.26
238.086 C15H12NO2+ 2 238.0863 -1.05
238.0987 C16H14O2+ 1 238.0988 -0.68
239.0574 C14H9NO3+ 2 239.0577 -1.18
239.0702 C15H11O3+ 2 239.0703 -0.29
239.0939 C15H13NO2+ 2 239.0941 -0.64
239.1069 C16H15O2+ 1 239.1067 0.95
240.0421 C14H8O4+ 2 240.0417 1.42
240.0656 C14H10NO3+ 2 240.0655 0.25
240.0784 C15H12O3+ 2 240.0781 1.26
241.0499 C14H9O4+ 2 241.0495 1.43
241.073 C14H11NO3+ 2 241.0733 -1.56
241.0863 C15H13O3+ 2 241.0859 1.65
242.0575 C14H10O4+ 2 242.0574 0.76
242.0812 C14H12NO3+ 2 242.0812 0.17
243.0654 C14H11O4+ 2 243.0652 0.78
243.089 C14H13NO3+ 2 243.089 -0.12
244.0739 C14H12O4+ 2 244.073 3.61
246.0916 C17H12NO+ 2 246.0913 1.17
247.0631 C16H9NO2+ 2 247.0628 1.16
247.076 C17H11O2+ 1 247.0754 2.75
247.0989 C17H13NO+ 2 247.0992 -0.98
248.0471 C16H8O3+ 2 248.0468 1.26
248.0705 C16H10NO2+ 2 248.0706 -0.36
248.0837 C17H12O2+ 1 248.0832 1.9
248.1071 C17H14NO+ 2 248.107 0.34
249.055 C16H9O3+ 2 249.0546 1.34
249.0786 C16H11NO2+ 2 249.0784 0.7
249.0915 C17H13O2+ 1 249.091 2.04
250.063 C16H10O3+ 2 250.0624 2.08
250.0861 C16H12NO2+ 2 250.0863 -0.62
250.1006 C17H14O2+ 1 250.0988 7.05
251.0704 C16H11O3+ 2 251.0703 0.7
251.1073 C17H15O2+ 1 251.1067 2.49
252.0652 C15H10NO3+ 2 252.0655 -1.33
252.0784 C16H12O3+ 2 252.0781 1.32
252.1012 C16H14NO2+ 2 252.1019 -2.63
253.0497 C15H9O4+ 2 253.0495 0.71
253.073 C15H11NO3+ 2 253.0733 -1.18
253.0864 C16H13O3+ 2 253.0859 1.82
253.11 C16H15NO2+ 2 253.1097 1.02
254.058 C15H10O4+ 2 254.0574 2.41
254.0814 C15H12NO3+ 2 254.0812 0.77
254.0944 C16H14O3+ 2 254.0937 2.68
254.1191 C16H16NO2+ 1 254.1176 6.2
255.0652 C15H11O4+ 2 255.0652 -0.03
255.0884 C15H13NO3+ 2 255.089 -2.15
255.1017 C16H15O3+ 2 255.1016 0.35
256.0602 C14H10NO4+ 1 256.0604 -0.77
256.0735 C15H12O4+ 2 256.073 1.84
256.0969 C15H14NO3+ 2 256.0968 0.5
257.0449 C14H9O5+ 2 257.0444 1.94
257.0819 C15H13O4+ 2 257.0808 4.16
257.1039 C15H15NO3+ 2 257.1046 -2.74
261.0551 C17H9O3+ 2 261.0546 1.92
261.0783 C17H11NO2+ 2 261.0784 -0.56
262.0869 C17H12NO2+ 2 262.0863 2.43
263.0572 C16H9NO3+ 2 263.0577 -1.76
263.0708 C17H11O3+ 2 263.0703 1.83
263.0946 C17H13NO2+ 2 263.0941 1.92
264.0421 C16H8O4+ 2 264.0417 1.35
264.0643 C16H10NO3+ 2 264.0655 -4.45
264.0787 C17H12O3+ 2 264.0781 2.24
264.1022 C17H14NO2+ 2 264.1019 1.07
265.0499 C16H9O4+ 2 265.0495 1.19
265.073 C16H11NO3+ 2 265.0733 -1.36
265.0865 C17H13O3+ 2 265.0859 2.08
266.0582 C16H10O4+ 2 266.0574 2.98
266.081 C16H12NO3+ 2 266.0812 -0.48
267.0656 C16H11O4+ 2 267.0652 1.45
267.0889 C16H13NO3+ 2 267.089 -0.4
267.1025 C17H15O3+ 2 267.1016 3.36
268.0734 C16H12O4+ 2 268.073 1.63
268.0962 C16H14NO3+ 2 268.0968 -2.49
269.0673 C15H11NO4+ 1 269.0683 -3.73
269.0821 C16H13O4+ 2 269.0808 4.65
270.0761 C15H12NO4+ 1 270.0761 -0.03
271.0606 C15H11O5+ 2 271.0601 1.87
271.0842 C15H13NO4+ 1 271.0839 1.06
275.0941 C18H13NO2+ 2 275.0941 0.16
276.0661 C17H10NO3+ 2 276.0655 2.03
276.1031 C18H14NO2+ 2 276.1019 4.21
277.0486 C17H9O4+ 2 277.0495 -3.5
277.0737 C17H11NO3+ 2 277.0733 1.43
278.0576 C17H10O4+ 2 278.0574 0.86
278.0808 C17H12NO3+ 2 278.0812 -1.24
279.0654 C17H11O4+ 2 279.0652 0.6
279.089 C17H13NO3+ 2 279.089 -0.07
280.0598 C16H10NO4+ 1 280.0604 -2.37
280.097 C17H14NO3+ 2 280.0968 0.54
281.0447 C16H9O5+ 2 281.0444 0.99
281.0673 C16H11NO4+ 1 281.0683 -3.38
281.0813 C17H13O4+ 2 281.0808 1.72
281.1041 C17H15NO3+ 2 281.1046 -2.1
282.0761 C16H12NO4+ 1 282.0761 0.06
282.0912 C20H12NO+ 2 282.0913 -0.47
282.1126 C17H16NO3+ 2 282.1125 0.46
284.0917 C16H14NO4+ 1 284.0917 -0.01
290.0823 C18H12NO3+ 2 290.0812 3.94
291.0892 C18H13NO3+ 2 291.089 0.74
292.0971 C18H14NO3+ 2 292.0968 1.02
293.1053 C18H15NO3+ 2 293.1046 2.33
294.0753 C17H12NO4+ 1 294.0761 -2.77
294.1136 C18H16NO3+ 2 294.1125 3.84
295.0612 C17H11O5+ 2 295.0601 3.74
296.0936 C17H14NO4+ 1 296.0917 6.45
298.0715 C16H12NO5+ 1 298.071 1.66
306.0769 C18H12NO4+ 1 306.0761 2.59
308.0922 C18H14NO4+ 1 308.0917 1.52
PK$NUM_PEAK: 395
PK$PEAK: m/z int. rel.int.
53.0386 11198.2 31
55.0179 25442.2 71
56.0494 14172.9 39
60.0444 12103.3 34
65.0386 20556.4 57
67.0542 6070.2 17
68.0494 2923.2 8
68.9971 14583.3 41
70.0287 10423 29
71.0491 2723.4 7
75.0441 4516 12
78.0464 17415.8 48
79.0542 20764.9 58
80.0494 12006.2 33
81.0335 7990.8 22
81.0698 4279.5 12
84.0445 4729.8 13
85.0284 5125.9 14
91.0543 85930.3 241
93.0335 3674.7 10
94.0413 26714.7 75
94.0651 8408.1 23
95.0492 31303.1 88
102.0464 13089.1 36
103.0542 39119.9 110
104.0495 20856.6 58
104.0621 12037.5 33
105.0699 18375.5 51
106.0651 7019.9 19
107.0492 19071.7 53
108.0443 3425.1 9
109.0522 10328.1 29
109.065 5876.9 16
110.0363 10216 28
111.0442 7880.1 22
115.0542 61813 173
116.062 11525.7 32
117.0575 10077.1 28
117.07 17312.5 48
118.0414 11096.9 31
118.0649 14101.3 39
119.0491 29351 82
119.0727 2843.8 7
120.0443 5489.2 15
120.0809 4739.6 13
121.0647 10662.8 29
122.0362 31591.8 88
122.0598 5375.1 15
123.0442 20740.2 58
125.0595 4974.3 13
128.0621 45991.9 129
129.0699 25439.9 71
130.0415 10698.3 30
130.0653 23303.3 65
131.0492 41397.3 116
131.073 4855 13
132.0448 6816.5 19
132.0571 11471.2 32
132.0807 5943.3 16
133.0523 118150.9 332
133.0646 26977.1 75
134.0601 9467.2 26
135.0315 21785.8 61
135.044 11005.8 30
136.0517 6006 16
137.0474 11447.2 32
137.0597 70922.5 199
138.0675 4763.3 13
139.0542 34371.2 96
140.0622 14537 40
141.0699 91730.3 257
142.0777 12382.1 34
143.049 9638 27
143.0857 7097 19
144.0569 19124.8 53
144.0808 6412.4 18
145.0523 16570.8 46
145.0648 40568.1 114
146.0363 5381.5 15
146.0601 24312 68
146.0725 4705 13
147.0441 24630.9 69
147.0681 6493.5 18
148.052 34151.6 96
148.0757 9109.4 25
149.0474 3672.6 10
149.0596 17318.3 48
150.0551 43794.9 123
150.0675 7847.7 22
151.0391 11072.8 31
151.0756 5056.6 14
152.0621 198440.5 558
153.0699 180621 507
154.0777 25197.2 70
155.0493 38101.2 107
155.0856 30904.5 86
156.0569 39294 110
156.0809 4379.8 12
157.0648 25165.7 70
158.0602 13054.9 36
158.0729 7925.5 22
159.0443 11296.8 31
159.068 7400.6 20
159.0804 8372.7 23
160.0518 12095.9 34
160.0759 21952.6 61
161.0477 14114 39
161.0597 42280.2 118
162.0317 4112.4 11
162.055 9739.4 27
162.0674 2745.9 7
163.0541 14710.9 41
163.0623 2752.3 7
163.0758 5272.1 14
164.0622 12933.5 36
164.0709 10826.7 30
165.07 355238.7 999
166.0778 110389.8 310
167.0491 39711.1 111
167.0856 104927.4 295
168.0571 84909.4 238
168.0806 24415.1 68
168.0933 4512.8 12
169.0649 162427.3 456
170.0598 7483.9 21
170.0727 25629.6 72
171.0441 16264.6 45
171.0676 5741.3 16
171.0806 40493 113
172.0521 12855.6 36
172.0756 8165.6 22
173.0597 17763 49
174.0552 6380.6 17
174.0679 4806.3 13
175.0389 5580.1 15
175.0627 8086.1 22
175.0757 7474.4 21
176.0621 67873.4 190
176.0708 18874.3 53
176.0833 10948.5 30
177.07 108489.7 305
178.0778 189767 533
179.0715 11981 33
179.0856 118065 332
180.057 71813.9 201
180.0808 45576.4 128
180.0936 6128.2 17
181.0649 323009.3 908
181.0884 17943.5 50
182.0598 11074 31
182.0728 89779.7 252
182.0968 10044.6 28
183.0442 36331.3 102
183.068 17291.8 48
183.0805 70553.5 198
184.0521 70236.7 197
184.0758 17483.4 49
184.0883 27726.1 77
185.0599 42060.2 118
185.0959 7285.1 20
186.0552 7320.1 20
186.0676 10725.7 30
187.0395 3863.7 10
187.0756 12519.9 35
188.0466 4428.1 12
188.0709 18912.7 53
189.0554 5680.9 15
189.07 93553.5 263
189.0795 5767.9 16
190.0499 8338.4 23
190.0778 40930 115
191.0494 11440.7 32
191.0856 56414.2 158
192.0571 61811.1 173
192.0655 5900.4 16
192.0806 32182.8 90
192.0911 5015 14
193.065 105751.9 297
193.0888 22911.8 64
193.1014 6035.4 16
194.0728 144096.7 405
194.0961 30793.7 86
195.0448 15102.9 42
195.0806 216030.4 607
196.0521 38385.4 107
196.0759 66476.8 186
196.0884 93171.4 262
197.0599 196184.6 551
197.0836 55229.2 155
197.096 22211 62
198.0676 82206.4 231
198.0907 13547 38
199.0392 15377.1 43
199.0641 7121.3 20
199.0754 79431.5 223
200.0471 13305.7 37
200.0708 17759.6 49
200.0817 4258.5 11
201.0547 22875.9 64
201.0909 3927.4 11
202.0779 10906.5 30
203.0857 7139.1 20
204.0566 18954.6 53
204.0663 6969.1 19
204.0809 30818.5 86
205.065 148516.9 417
205.088 17933.1 50
206.0726 76249.6 214
206.0966 14186.5 39
207.0683 34100.7 95
207.0806 136181.9 382
208.052 70949.1 199
208.0759 43746.5 123
208.0884 68623.6 192
208.112 4871.2 13
209.0598 171905 483
209.0838 33894.8 95
209.0963 43428.9 122
210.0675 58784.5 165
210.0915 43943 123
211.0634 16869.4 47
211.0753 115649.4 325
211.0992 15618.5 43
212.0469 55175.3 155
212.0709 36354.7 102
212.0833 65519.3 184
212.1077 8170.6 22
213.0547 46472.6 130
213.0785 14628.6 41
213.0911 25013.3 70
214.0508 4855.5 13
214.0626 9837.2 27
214.0864 18338.2 51
215.0703 22084.1 62
217.0649 8947.3 25
218.0723 18600 52
218.0962 13384.9 37
219.0442 4014.2 11
219.0678 13734.4 38
219.0807 43510.2 122
220.052 58718.3 165
220.0759 50811.8 142
220.0884 13727.7 38
221.0599 138896.2 390
221.0837 43860.5 123
221.0964 19006.9 53
222.0553 7489.3 21
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223.0755 163415.4 459
224.0708 40888 114
224.0834 166635.3 468
224.1057 12585.7 35
225.0547 117128.5 329
225.0785 53657.1 150
225.0911 35457.3 99
226.0623 47183.1 132
226.0866 31542.9 88
226.0986 5804.1 16
227.0701 75981.4 213
227.1068 6402.5 18
228.0417 7876.4 22
228.0655 23482.1 66
228.0785 11633.7 32
228.1022 15557.7 43
229.0496 17286.7 48
229.0741 7482.2 21
229.0861 4351.1 12
231.0796 3341.6 9
232.0527 5765.6 16
232.076 9422.9 26
233.0601 22293.6 62
233.0842 14249 40
233.0958 5587.1 15
234.0675 36579.7 102
234.0909 35726 100
235.0627 14439.5 40
235.0753 96834.1 272
235.0989 9373.5 26
236.0472 46921 131
236.0707 45952.6 129
236.0835 33419.4 93
236.1066 19915.2 56
237.0548 111933.6 314
237.0783 32818.5 92
237.0913 49009.4 137
238.0624 25672.9 72
238.086 51703.7 145
238.0987 5561.2 15
239.0574 7701.5 21
239.0702 69094.5 194
239.0939 19372.8 54
239.1069 33794.9 95
240.0421 9900.8 27
240.0656 21356.9 60
240.0784 61873.4 174
241.0499 18730.3 52
241.073 10346 29
241.0863 30688.4 86
242.0575 9549.9 26
242.0812 41365.2 116
243.0654 15018 42
243.089 4528.4 12
244.0739 6327.5 17
246.0916 9067.5 25
247.0631 3779.6 10
247.076 10004.1 28
247.0989 5091.4 14
248.0471 6904.8 19
248.0705 21467.2 60
248.0837 6778.1 19
248.1071 7846.8 22
249.055 32727.8 92
249.0786 32065.2 90
249.0915 12506.7 35
250.063 31932.8 89
250.0861 53606.2 150
250.1006 4601.1 12
251.0704 105803.9 297
251.1073 7682.3 21
252.0652 24778.4 69
252.0784 78154.1 219
252.1012 20800.3 58
253.0497 53408.1 150
253.073 22450.8 63
253.0864 16419.9 46
253.11 4557.1 12
254.058 13122.5 36
254.0814 17977.6 50
254.0944 5805.3 16
254.1191 3092.4 8
255.0652 22804.4 64
255.0884 5703.1 16
255.1017 14081.9 39
256.0602 16927.6 47
256.0735 9862.5 27
256.0969 11737.2 33
257.0449 5807.6 16
257.0819 3381 9
257.1039 5186.4 14
261.0551 3058.1 8
261.0783 5696.8 16
262.0869 18338.4 51
263.0572 3066.9 8
263.0708 16544.6 46
263.0946 9647.9 27
264.0421 6457.6 18
264.0643 12543.1 35
264.0787 11659 32
264.1022 21722 61
265.0499 22365.6 62
265.073 12312.5 34
265.0865 25759.6 72
266.0582 6147.7 17
266.081 43019.6 120
267.0656 32740 92
267.0889 9559.2 26
267.1025 34865.7 98
268.0734 27138 76
268.0962 17172.1 48
269.0673 6458.1 18
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270.0761 18584.3 52
271.0606 7692.8 21
271.0842 6409.7 18
275.0941 3501.9 9
276.0661 7751.9 21
276.1031 5401.5 15
277.0486 3816.7 10
277.0737 8421.7 23
278.0576 5209.8 14
278.0808 26651.5 74
279.0654 11368.7 31
279.089 9438.4 26
280.0598 7176.3 20
280.097 25623 72
281.0447 5189.9 14
281.0673 6992.1 19
281.0813 9736.7 27
281.1041 3774.4 10
282.0761 8508.3 23
282.0912 3829.7 10
282.1126 5071.3 14
284.0917 9906.7 27
290.0823 4278.1 12
291.0892 4167.9 11
292.0971 20176.4 56
293.1053 4418.5 12
294.0753 14703.4 41
294.1136 4054 11
295.0612 7376.8 20
296.0936 6202.2 17
298.0715 3874.5 10
306.0769 4317.4 12
308.0922 15184.3 42
//
