ACCESSION: MSBNK-LCSB-LU032805
RECORD_TITLE: Colchicine; LC-ESI-QFT; MS2; CE: 75; 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 7668
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7666
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 11113375
MS$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$SPLASH: splash10-0fk9-0490000000-e32eeda1c0838b511a05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.61
55.0179 C3H3O+ 1 55.0178 0.19
56.0495 C3H6N+ 1 56.0495 0.58
60.0444 C2H6NO+ 1 60.0444 0.33
65.0385 C5H5+ 1 65.0386 -1.48
67.0542 C5H7+ 1 67.0542 -0.08
68.0494 C4H6N+ 1 68.0495 -1.55
68.9971 C3HO2+ 1 68.9971 -0.27
70.0287 C3H4NO+ 1 70.0287 -1.14
71.049 C4H7O+ 1 71.0491 -2.48
75.044 C3H7O2+ 1 75.0441 -1.01
78.0464 C6H6+ 1 78.0464 0.27
79.0542 C6H7+ 1 79.0542 -0.57
80.0494 C5H6N+ 1 80.0495 -0.64
81.0335 C5H5O+ 1 81.0335 0.61
81.0699 C6H9+ 1 81.0699 -0.25
84.0444 C4H6NO+ 1 84.0444 -0.02
85.0283 C4H5O2+ 1 85.0284 -1.81
91.0543 C7H7+ 1 91.0542 0.42
93.0333 C6H5O+ 1 93.0335 -2.49
94.0414 C6H6O+ 1 94.0413 0.39
94.0652 C6H8N+ 1 94.0651 0.66
95.0493 C6H7O+ 1 95.0491 1.15
100.0392 C4H6NO2+ 1 100.0393 -0.63
102.0465 C8H6+ 1 102.0464 0.89
103.0543 C8H7+ 1 103.0542 0.85
104.0493 C7H6N+ 1 104.0495 -1.37
104.062 C8H8+ 1 104.0621 -0.22
105.0699 C8H9+ 1 105.0699 -0.03
106.065 C7H8N+ 1 106.0651 -0.83
107.0491 C7H7O+ 1 107.0491 -0.3
108.0442 C6H6NO+ 1 108.0444 -1.86
109.0524 C6H7NO+ 1 109.0522 1.83
109.065 C7H9O+ 1 109.0648 1.74
110.0362 C6H6O2+ 1 110.0362 -0.31
110.06 C6H8NO+ 1 110.06 -0.23
111.044 C6H7O2+ 1 111.0441 -0.07
115.0541 C9H7+ 1 115.0542 -1.09
116.0619 C9H8+ 1 116.0621 -1.31
117.0573 C8H7N+ 1 117.0573 0.39
117.0699 C9H9+ 1 117.0699 -0.22
118.0413 C8H6O+ 1 118.0413 -0.43
118.065 C8H8N+ 1 118.0651 -0.87
119.0492 C8H7O+ 1 119.0491 0.38
119.0731 C8H9N+ 1 119.073 0.91
120.0443 C7H6NO+ 1 120.0444 -1.16
120.0807 C8H10N+ 1 120.0808 -0.66
121.0648 C8H9O+ 1 121.0648 -0.25
122.0363 C7H6O2+ 1 122.0362 0.6
122.0602 C7H8NO+ 1 122.06 1.18
123.044 C7H7O2+ 1 123.0441 -0.36
125.0596 C7H9O2+ 1 125.0597 -0.54
128.0621 C10H8+ 1 128.0621 0.41
129.0698 C10H9+ 1 129.0699 -0.4
130.0413 C9H6O+ 1 130.0413 0.17
130.0652 C9H8N+ 1 130.0651 0.94
131.0492 C9H7O+ 1 131.0491 0.54
131.0728 C9H9N+ 1 131.073 -1.37
132.0447 C8H6NO+ 1 132.0444 2.08
132.0571 C9H8O+ 1 132.057 0.79
132.0808 C9H10N+ 1 132.0808 0.17
133.0522 C8H7NO+ 1 133.0522 0.25
133.0646 C9H9O+ 1 133.0648 -1.72
134.0599 C8H8NO+ 1 134.06 -1.21
135.0314 C7H5NO2+ 1 135.0315 -0.32
135.0442 C8H7O2+ 1 135.0441 0.79
136.0518 C8H8O2+ 1 136.0519 -0.77
137.0472 C7H7NO2+ 1 137.0471 0.4
137.0598 C8H9O2+ 1 137.0597 0.37
138.0676 C8H10O2+ 1 138.0675 0.28
139.0544 C11H7+ 1 139.0542 0.93
140.062 C11H8+ 1 140.0621 -0.26
141.0698 C11H9+ 1 141.0699 -0.78
142.0773 C11H10+ 1 142.0777 -2.58
143.049 C10H7O+ 1 143.0491 -1.31
143.0856 C11H11+ 1 143.0855 0.66
144.0571 C10H8O+ 1 144.057 0.62
144.0805 C10H10N+ 1 144.0808 -2.17
145.0519 C9H7NO+ 1 145.0522 -2.29
145.0649 C10H9O+ 1 145.0648 0.53
146.0363 C9H6O2+ 1 146.0362 0.81
146.0603 C9H8NO+ 1 146.06 1.71
146.0727 C10H10O+ 1 146.0726 0.75
147.0441 C9H7O2+ 1 147.0441 0.2
147.0678 C9H9NO+ 1 147.0679 -0.35
147.0807 C10H11O+ 1 147.0804 1.7
148.0519 C9H8O2+ 1 148.0519 0.43
148.0755 C9H10NO+ 1 148.0757 -1.36
149.0598 C9H9O2+ 1 149.0597 0.75
150.0549 C8H8NO2+ 1 150.055 -0.54
150.0677 C9H10O2+ 1 150.0675 1.07
151.0389 C8H7O3+ 1 151.039 -0.28
151.0754 C9H11O2+ 1 151.0754 0.47
152.0621 C12H8+ 1 152.0621 0.46
152.0707 C8H10NO2+ 1 152.0706 0.61
153.0699 C12H9+ 1 153.0699 -0.12
154.0777 C12H10+ 1 154.0777 -0.2
155.0495 C11H7O+ 1 155.0491 2.34
155.0855 C12H11+ 1 155.0855 0.12
156.057 C11H8O+ 1 156.057 -0.01
156.0811 C11H10N+ 1 156.0808 1.81
157.0649 C11H9O+ 1 157.0648 0.5
158.06 C10H8NO+ 1 158.06 -0.05
158.0725 C11H10O+ 1 158.0726 -0.93
159.044 C10H7O2+ 1 159.0441 -0.28
159.0677 C10H9NO+ 1 159.0679 -1.18
160.0518 C10H8O2+ 1 160.0519 -0.74
160.0757 C10H10NO+ 1 160.0757 -0.2
161.047 C9H7NO2+ 1 161.0471 -0.98
161.0596 C10H9O2+ 1 161.0597 -0.9
162.0307 C9H6O3+ 1 162.0311 -2.62
162.0549 C9H8NO2+ 1 162.055 -0.58
163.0546 C13H7+ 1 163.0542 2.21
163.0628 C9H9NO2+ 1 163.0628 0.1
163.0754 C10H11O2+ 1 163.0754 0.45
164.0632 C13H8+ 1 164.0621 7.05
164.0705 C9H10NO2+ 1 164.0706 -0.63
165.0699 C13H9+ 1 165.0699 0.37
165.0782 C9H11NO2+ 2 165.0784 -1.35
166.0624 C9H10O3+ 1 166.0624 -0.46
166.0779 C13H10+ 1 166.0777 1.12
166.0857 C9H12NO2+ 2 166.0863 -3.34
167.0489 C12H7O+ 1 167.0491 -1.28
167.0711 C9H11O3+ 2 167.0703 4.68
167.0855 C13H11+ 1 167.0855 -0.06
168.0572 C12H8O+ 1 168.057 1.47
168.0809 C12H10N+ 1 168.0808 0.61
168.0933 C13H12+ 1 168.0934 -0.31
169.0648 C12H9O+ 1 169.0648 -0.06
170.06 C11H8NO+ 1 170.06 -0.38
170.0728 C12H10O+ 1 170.0726 1.12
171.0437 C11H7O2+ 1 171.0441 -1.94
171.0671 C11H9NO+ 2 171.0679 -4.29
171.0803 C12H11O+ 1 171.0804 -0.56
172.052 C11H8O2+ 1 172.0519 0.75
172.0755 C11H10NO+ 2 172.0757 -1.05
173.0597 C11H9O2+ 1 173.0597 0.06
174.055 C10H8NO2+ 1 174.055 0.09
174.0678 C11H10O2+ 1 174.0675 1.83
175.0387 C10H7O3+ 1 175.039 -1.69
175.0627 C10H9NO2+ 2 175.0628 -0.32
175.0756 C11H11O2+ 1 175.0754 1.49
176.0621 C14H8+ 1 176.0621 0.52
176.0706 C10H10NO2+ 1 176.0706 -0.13
176.0832 C11H12O2+ 1 176.0832 0.29
177.055 C10H9O3+ 2 177.0546 2.25
177.0699 C14H9+ 1 177.0699 0.02
178.0778 C14H10+ 1 178.0777 0.47
178.0868 C10H12NO2+ 1 178.0863 3.07
179.0708 C10H11O3+ 2 179.0703 2.85
179.0855 C14H11+ 1 179.0855 0.05
180.057 C13H8O+ 1 180.057 0.37
180.0803 C13H10N+ 2 180.0808 -2.37
180.0934 C14H12+ 1 180.0934 0.33
181.0649 C13H9O+ 1 181.0648 0.64
181.0857 C10H13O3+ 1 181.0859 -1.02
181.1004 C14H13+ 1 181.1012 -4.21
182.0603 C12H8NO+ 1 182.06 1.18
182.0619 C12H8NO+ 1 182.06 10.15
182.0727 C13H10O+ 1 182.0726 0.24
182.0965 C13H12N+ 1 182.0964 0.38
183.0441 C12H7O2+ 1 183.0441 0.06
183.0683 C12H9NO+ 1 183.0679 2.61
183.0806 C13H11O+ 1 183.0804 0.84
184.0519 C12H8O2+ 1 184.0519 0.24
184.0757 C12H10NO+ 2 184.0757 0.21
184.0884 C13H12O+ 1 184.0883 0.77
185.0596 C12H9O2+ 1 185.0597 -0.57
185.0959 C13H13O+ 1 185.0961 -1.02
186.0551 C11H8NO2+ 2 186.055 0.54
186.0679 C12H10O2+ 1 186.0675 1.92
187.0392 C11H7O3+ 2 187.039 1
187.0759 C12H11O2+ 1 187.0754 2.66
188.0708 C11H10NO2+ 1 188.0706 1.23
188.0831 C12H12O2+ 1 188.0832 -0.33
189.0545 C11H9O3+ 2 189.0546 -0.75
189.0698 C15H9+ 1 189.0699 -0.41
189.0789 C11H11NO2+ 1 189.0784 2.29
190.0498 C10H8NO3+ 2 190.0499 -0.46
190.0629 C11H10O3+ 2 190.0624 2.25
190.0777 C15H10+ 1 190.0777 -0.22
190.0863 C11H12NO2+ 2 190.0863 0.05
191.0495 C14H7O+ 1 191.0491 2
191.0708 C11H11O3+ 2 191.0703 2.98
191.0855 C15H11+ 1 191.0855 0.12
192.0574 C14H8O+ 1 192.057 2.25
192.0655 C10H10NO3+ 2 192.0655 -0.18
192.0805 C14H10N+ 2 192.0808 -1.67
192.0933 C15H12+ 1 192.0934 -0.1
193.065 C14H9O+ 1 193.0648 1.16
193.0885 C14H11N+ 2 193.0886 -0.53
193.0998 C15H13+ 1 193.1012 -6.95
194.0727 C14H10O+ 1 194.0726 0.55
194.096 C14H12N+ 2 194.0964 -2
195.0805 C14H11O+ 1 195.0804 0.49
196.0521 C13H8O2+ 1 196.0519 1.11
196.076 C13H10NO+ 1 196.0757 1.39
196.0883 C14H12O+ 1 196.0883 0.13
197.0598 C13H9O2+ 1 197.0597 0.5
197.0838 C13H11NO+ 1 197.0835 1.48
197.0956 C14H13O+ 1 197.0961 -2.56
198.0674 C13H10O2+ 1 198.0675 -0.55
198.0912 C13H12NO+ 2 198.0913 -0.66
199.0392 C12H7O3+ 2 199.039 1.13
199.0646 C12H9NO2+ 1 199.0628 8.92
199.0754 C13H11O2+ 1 199.0754 0.01
200.0468 C12H8O3+ 2 200.0468 0.01
200.0706 C12H10NO2+ 2 200.0706 -0.1
200.0833 C13H12O2+ 1 200.0832 0.42
201.0547 C12H9O3+ 2 201.0546 0.64
201.0911 C13H13O2+ 1 201.091 0.52
202.0775 C16H10+ 1 202.0777 -0.91
202.087 C12H12NO2+ 1 202.0863 3.65
203.0707 C12H11O3+ 2 203.0703 2.19
203.0851 C16H11+ 1 203.0855 -1.86
203.0945 C12H13NO2+ 1 203.0941 2.23
204.0569 C15H8O+ 1 204.057 -0.28
204.0657 C11H10NO3+ 2 204.0655 0.8
204.0807 C15H10N+ 2 204.0808 -0.39
205.0649 C15H9O+ 1 205.0648 0.56
205.0877 C12H13O3+ 2 205.0859 8.54
206.0726 C15H10O+ 1 206.0726 -0.23
206.0824 C11H12NO3+ 1 206.0812 5.95
206.0964 C15H12N+ 2 206.0964 -0.26
207.0683 C14H9NO+ 1 207.0679 2.17
207.0804 C15H11O+ 1 207.0804 -0.13
207.1019 C12H15O3+ 2 207.1016 1.66
208.0519 C14H8O2+ 1 208.0519 0.01
208.0757 C14H10NO+ 2 208.0757 0.28
208.0883 C15H12O+ 1 208.0883 0.12
208.1118 C15H14N+ 2 208.1121 -1.45
209.0599 C14H9O2+ 1 209.0597 0.69
209.0836 C14H11NO+ 2 209.0835 0.45
209.096 C15H13O+ 1 209.0961 -0.3
210.0675 C14H10O2+ 1 210.0675 0.06
210.0913 C14H12NO+ 2 210.0913 -0.26
210.1033 C15H14O+ 1 210.1039 -2.96
211.0637 C13H9NO2+ 1 211.0628 4.22
211.0753 C14H11O2+ 1 211.0754 -0.2
211.099 C14H13NO+ 2 211.0992 -0.88
211.1117 C15H15O+ 1 211.1117 -0.24
212.0468 C13H8O3+ 2 212.0468 0.15
212.071 C13H10NO2+ 2 212.0706 1.85
212.083 C14H12O2+ 1 212.0832 -0.82
212.1068 C14H14NO+ 2 212.107 -0.78
213.0546 C13H9O3+ 2 213.0546 -0.04
213.0789 C13H11NO2+ 2 213.0784 2.15
213.0907 C14H13O2+ 1 213.091 -1.3
214.0511 C12H8NO3+ 1 214.0499 5.92
214.0623 C13H10O3+ 2 214.0624 -0.58
214.0862 C13H12NO2+ 2 214.0863 -0.25
215.0706 C13H11O3+ 2 215.0703 1.43
216.0781 C13H12O3+ 2 216.0781 0.11
217.0647 C16H9O+ 1 217.0648 -0.45
217.0872 C13H13O3+ 2 217.0859 6.04
218.0719 C16H10O+ 1 218.0726 -3.36
218.0797 C12H12NO3+ 2 218.0812 -6.55
218.083 C12H12NO3+ 1 218.0812 8.28
218.0969 C13H14O3+ 2 218.0937 14.5
219.044 C15H7O2+ 1 219.0441 -0.22
219.0676 C15H9NO+ 2 219.0679 -1.43
219.08 C16H11O+ 1 219.0804 -2
219.0909 C12H13NO3+ 1 219.089 8.83
220.0519 C15H8O2+ 1 220.0519 0.15
220.0757 C15H10NO+ 2 220.0757 0.13
220.0883 C16H12O+ 1 220.0883 0.05
220.0985 C12H14NO3+ 1 220.0968 7.56
220.1107 C13H16O3+ 2 220.1094 6.03
221.0598 C15H9O2+ 1 221.0597 0.59
221.0835 C15H11NO+ 2 221.0835 -0.13
221.0962 C16H13O+ 1 221.0961 0.55
222.0555 C14H8NO2+ 2 222.055 2.27
222.0675 C15H10O2+ 1 222.0675 -0.14
222.0915 C15H12NO+ 2 222.0913 0.59
223.0754 C15H11O2+ 1 223.0754 0.15
223.099 C15H13NO+ 2 223.0992 -0.76
224.071 C14H10NO2+ 2 224.0706 1.62
224.0831 C15H12O2+ 1 224.0832 -0.37
224.1068 C15H14NO+ 2 224.107 -1.01
225.0547 C14H9O3+ 2 225.0546 0.31
225.0784 C14H11NO2+ 2 225.0784 -0.33
225.091 C15H13O2+ 1 225.091 0.13
226.0624 C14H10O3+ 2 226.0624 -0.01
226.0863 C14H12NO2+ 2 226.0863 0.03
226.0989 C15H14O2+ 1 226.0988 0.16
227.0702 C14H11O3+ 2 227.0703 -0.19
227.1065 C15H15O2+ 1 227.1067 -0.69
228.0417 C13H8O4+ 2 228.0417 -0.06
228.0654 C13H10NO3+ 2 228.0655 -0.68
228.0784 C14H12O3+ 2 228.0781 1.24
228.1017 C14H14NO2+ 2 228.1019 -0.79
229.0501 C13H9O4+ 2 229.0495 2.5
229.0751 C13H11NO3+ 1 229.0733 7.54
229.0861 C14H13O3+ 2 229.0859 1
231.0793 C17H11O+ 1 231.0804 -4.79
232.0515 C16H8O2+ 1 232.0519 -1.56
232.0763 C16H10NO+ 2 232.0757 2.82
233.0598 C16H9O2+ 1 233.0597 0.44
233.0831 C16H11NO+ 2 233.0835 -1.81
233.0954 C17H13O+ 1 233.0961 -3.07
234.0678 C16H10O2+ 1 234.0675 0.98
234.0915 C16H12NO+ 2 234.0913 0.76
235.063 C15H9NO2+ 2 235.0628 0.75
235.0753 C16H11O2+ 1 235.0754 -0.04
235.0966 C13H15O4+ 2 235.0965 0.63
236.0474 C15H8O3+ 2 236.0468 2.41
236.0705 C15H10NO2+ 2 236.0706 -0.59
236.0833 C16H12O2+ 1 236.0832 0.31
236.1063 C16H14NO+ 2 236.107 -3.08
237.0546 C15H9O3+ 2 237.0546 -0.02
237.0783 C15H11NO2+ 2 237.0784 -0.37
237.091 C16H13O2+ 1 237.091 0.14
238.0626 C15H10O3+ 2 238.0624 0.51
238.0862 C15H12NO2+ 2 238.0863 -0.28
238.0989 C16H14O2+ 1 238.0988 0.41
239.0574 C14H9NO3+ 2 239.0577 -1.24
239.0703 C15H11O3+ 2 239.0703 0.15
239.0939 C15H13NO2+ 2 239.0941 -0.7
239.1067 C16H15O2+ 1 239.1067 0.18
240.0415 C14H8O4+ 2 240.0417 -0.68
240.0654 C14H10NO3+ 2 240.0655 -0.32
240.0781 C15H12O3+ 2 240.0781 -0.14
240.1012 C15H14NO2+ 2 240.1019 -3.03
241.0498 C14H9O4+ 2 241.0495 1.18
241.0735 C14H11NO3+ 2 241.0733 0.84
241.0859 C15H13O3+ 2 241.0859 -0.25
242.0587 C14H10O4+ 2 242.0574 5.49
242.0811 C14H12NO3+ 2 242.0812 -0.21
242.094 C15H14O3+ 2 242.0937 1.23
243.0653 C14H11O4+ 2 243.0652 0.53
243.0888 C14H13NO3+ 2 243.089 -0.63
243.1016 C15H15O3+ 2 243.1016 0.05
244.0729 C14H12O4+ 2 244.073 -0.64
246.0915 C17H12NO+ 2 246.0913 0.73
247.0624 C16H9NO2+ 2 247.0628 -1.5
247.0755 C17H11O2+ 1 247.0754 0.47
247.0991 C17H13NO+ 2 247.0992 -0.3
248.047 C16H8O3+ 2 248.0468 0.83
248.0717 C16H10NO2+ 1 248.0706 4.25
248.0827 C17H12O2+ 1 248.0832 -1.97
248.1067 C17H14NO+ 2 248.107 -1.14
249.0548 C16H9O3+ 2 249.0546 0.85
249.0783 C16H11NO2+ 2 249.0784 -0.71
249.0913 C17H13O2+ 1 249.091 1.24
250.0628 C16H10O3+ 2 250.0624 1.35
250.086 C16H12NO2+ 2 250.0863 -0.99
250.0991 C17H14O2+ 1 250.0988 1.01
251.0704 C16H11O3+ 2 251.0703 0.34
251.0939 C16H13NO2+ 2 251.0941 -0.6
251.1068 C17H15O2+ 1 251.1067 0.61
252.0654 C15H10NO3+ 2 252.0655 -0.36
252.0783 C16H12O3+ 2 252.0781 0.66
252.1009 C16H14NO2+ 2 252.1019 -3.9
253.0497 C15H9O4+ 2 253.0495 0.77
253.0729 C15H11NO3+ 2 253.0733 -1.6
253.086 C16H13O3+ 2 253.0859 0.5
253.1086 C16H15NO2+ 2 253.1097 -4.41
253.122 C17H17O2+ 1 253.1223 -1.17
254.058 C15H10O4+ 2 254.0574 2.41
254.081 C15H12NO3+ 2 254.0812 -0.8
254.0941 C16H14O3+ 2 254.0937 1.23
254.1179 C16H16NO2+ 2 254.1176 1.21
255.0653 C15H11O4+ 2 255.0652 0.57
255.0893 C15H13NO3+ 2 255.089 1.08
255.1016 C16H15O3+ 2 255.1016 0.11
256.0602 C14H10NO4+ 1 256.0604 -0.77
256.0732 C15H12O4+ 2 256.073 0.88
256.0962 C15H14NO3+ 2 256.0968 -2.48
256.1102 C16H16O3+ 2 256.1094 2.99
257.044 C14H9O5+ 2 257.0444 -1.62
257.0814 C15H13O4+ 2 257.0808 2.03
257.1051 C15H15NO3+ 2 257.1046 1.77
258.0891 C15H14O4+ 2 258.0887 1.74
258.1125 C15H16NO3+ 2 258.1125 0.19
259.0965 C15H15O4+ 2 259.0965 0.05
260.1074 C18H14NO+ 2 260.107 1.44
261.054 C17H9O3+ 2 261.0546 -2.52
261.0786 C17H11NO2+ 2 261.0784 0.61
262.0626 C17H10O3+ 2 262.0624 0.59
262.086 C17H12NO2+ 2 262.0863 -1.06
263.0568 C16H9NO3+ 2 263.0577 -3.5
263.0706 C17H11O3+ 2 263.0703 1.36
263.0939 C17H13NO2+ 2 263.0941 -0.86
264.0419 C16H8O4+ 2 264.0417 0.54
264.065 C16H10NO3+ 2 264.0655 -2.02
264.0787 C17H12O3+ 2 264.0781 2.13
264.1019 C17H14NO2+ 2 264.1019 -0.09
265.05 C16H9O4+ 2 265.0495 1.77
265.0728 C16H11NO3+ 2 265.0733 -1.94
265.0864 C17H13O3+ 2 265.0859 1.62
265.1087 C17H15NO2+ 2 265.1097 -3.81
266.081 C16H12NO3+ 2 266.0812 -0.82
266.0942 C17H14O3+ 2 266.0937 1.81
266.1178 C17H16NO2+ 2 266.1176 0.87
267.0661 C16H11O4+ 2 267.0652 3.39
267.0888 C16H13NO3+ 2 267.089 -0.74
267.1019 C17H15O3+ 2 267.1016 1.19
268.0731 C16H12O4+ 2 268.073 0.15
268.0968 C16H14NO3+ 2 268.0968 -0.1
269.069 C15H11NO4+ 1 269.0683 2.85
269.0812 C16H13O4+ 2 269.0808 1.48
269.1035 C16H15NO3+ 2 269.1046 -4.33
269.1175 C17H17O3+ 2 269.1172 1.22
270.0746 C15H12NO4+ 1 270.0761 -5.34
270.0891 C16H14O4+ 2 270.0887 1.77
270.1125 C16H16NO3+ 2 270.1125 0.17
271.0598 C15H11O5+ 2 271.0601 -0.95
271.0828 C15H13NO4+ 1 271.0839 -4.23
271.0973 C16H15O4+ 2 271.0965 2.96
272.0679 C15H12O5+ 2 272.0679 0.03
272.0917 C15H14NO4+ 1 272.0917 0.01
272.1286 C16H18NO3+ 2 272.1281 1.66
274.0865 C18H12NO2+ 2 274.0863 0.75
275.0699 C18H11O3+ 2 275.0703 -1.49
275.0936 C18H13NO2+ 2 275.0941 -1.73
276.065 C17H10NO3+ 2 276.0655 -1.73
276.1022 C18H14NO2+ 2 276.1019 1.22
277.0495 C17H9O4+ 2 277.0495 0.02
277.073 C17H11NO3+ 2 277.0733 -1.1
277.1101 C18H15NO2+ 2 277.1097 1.29
278.0575 C17H10O4+ 2 278.0574 0.53
278.0808 C17H12NO3+ 2 278.0812 -1.24
278.0946 C18H14O3+ 2 278.0937 3.25
278.1174 C15H18O5+ 2 278.1149 9.02
279.0655 C17H11O4+ 2 279.0652 1.04
279.1023 C18H15O3+ 2 279.1016 2.54
280.0732 C17H12O4+ 2 280.073 0.56
280.0968 C17H14NO3+ 2 280.0968 -0.22
281.0444 C16H9O5+ 2 281.0444 -0.31
281.068 C16H11NO4+ 1 281.0683 -1.1
281.0843 C20H11NO+ 2 281.0835 2.82
281.1178 C18H17O3+ 2 281.1172 1.9
282.0754 C16H12NO4+ 1 282.0761 -2.54
282.092 C20H12NO+ 2 282.0913 2.34
282.1121 C17H16NO3+ 2 282.1125 -1.37
283.0821 C16H13NO4+ 1 283.0839 -6.44
283.0969 C17H15O4+ 2 283.0965 1.63
284.0911 C16H14NO4+ 1 284.0917 -2.38
284.128 C17H18NO3+ 2 284.1281 -0.26
285.0763 C16H13O5+ 2 285.0757 2
285.0993 C16H15NO4+ 1 285.0996 -0.8
286.1074 C16H16NO4+ 1 286.1074 -0.09
287.0919 C16H15O5+ 2 287.0914 1.92
291.0888 C18H13NO3+ 2 291.089 -0.52
292.0968 C18H14NO3+ 2 292.0968 -0.24
293.1039 C18H15NO3+ 2 293.1046 -2.56
294.0745 C17H12NO4+ 1 294.0761 -5.47
295.061 C17H11O5+ 2 295.0601 3.12
295.0975 C18H15O4+ 2 295.0965 3.61
296.0682 C17H12O5+ 2 296.0679 0.91
296.0909 C17H14NO4+ 1 296.0917 -2.93
296.1279 C18H18NO3+ 2 296.1281 -0.69
297.1122 C18H17O4+ 2 297.1121 0.33
298.0705 C16H12NO5+ 1 298.071 -1.62
299.1151 C17H17NO4+ 1 299.1152 -0.45
300.1232 C17H18NO4+ 1 300.123 0.63
304.0972 C19H14NO3+ 2 304.0968 1.35
306.0761 C18H12NO4+ 1 306.0761 -0.1
306.1128 C19H16NO3+ 2 306.1125 1.07
307.1227 C19H17NO3+ 1 307.1203 7.89
308.0921 C18H14NO4+ 1 308.0917 1.22
308.1286 C19H18NO3+ 2 308.1281 1.59
309.0971 C18H15NO4+ 1 309.0996 -8.1
310.1061 C18H16NO4+ 1 310.1074 -4.17
311.0919 C18H15O5+ 2 311.0914 1.71
312.0875 C17H14NO5+ 1 312.0866 2.76
314.1011 C17H16NO5+ 1 314.1023 -3.84
320.092 C19H14NO4+ 1 320.0917 0.95
322.107 C19H16NO4+ 1 322.1074 -1.3
323.1153 C19H17NO4+ 1 323.1152 0.28
324.1235 C19H18NO4+ 1 324.123 1.37
327.1091 C18H17NO5+ 1 327.1101 -3.19
336.0861 C19H14NO5+ 1 336.0866 -1.59
PK$NUM_PEAK: 473
PK$PEAK: m/z int. rel.int.
53.0387 3390.7 15
55.0179 16676.2 75
56.0495 16330.5 73
60.0444 19403.5 87
65.0385 9151.3 41
67.0542 2702.4 12
68.0494 5633.4 25
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80.0494 8381.6 37
81.0335 4581.6 20
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85.0283 7751.3 34
91.0543 39438 177
93.0333 5029.4 22
94.0414 9510.1 42
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100.0392 3834.7 17
102.0465 4410.1 19
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105.0699 10259.6 46
106.065 5004.8 22
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111.044 11478.3 51
115.0541 23624.9 106
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118.0413 4360.3 19
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119.0492 27147.9 122
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128.0621 9810.2 44
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131.0492 33731.7 152
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171.0671 3064 13
171.0803 22448 101
172.052 4815.4 21
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182.0603 3434.8 15
182.0619 3698.5 16
182.0727 61465 277
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336.0861 4465.5 20
//
