ACCESSION: MSBNK-Eawag-EQ361053
RECORD_TITLE: Oxytetracycline; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3610
CH$NAME: Oxytetracycline
CH$NAME: (4S,4aR,5S,5aR,6S,12aS)-4-(Dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CH$NAME: 2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H24N2O9
CH$EXACT_MASS: 460.14818
CH$SMILES: CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)
CH$LINK: CAS
79-57-2
CH$LINK: PUBCHEM
CID:54686003
CH$LINK: INCHIKEY
OWFJMIVZYSDULZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10482174
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 459.1405
MS$FOCUSED_ION: PRECURSOR_M/Z 459.1409
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0h99-0892000000-b6673daea98ebcb79324
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0188 C3H3O- 1 55.0189 -1.97
57.0345 C3H5O- 1 57.0346 -0.85
59.0138 C2H3O2- 1 59.0139 -1.24
63.0241 C5H3- 1 63.024 1.21
65.0397 C5H5- 1 65.0397 -0.06
65.9984 C3NO- 1 65.9985 -1.47
67.0188 C4H3O- 1 67.0189 -1.77
67.0516 H7N2O2- 1 67.0513 4.76
68.0141 C3H2NO- 1 68.0142 -1.72
68.9982 C3HO2- 1 68.9982 -0.48
69.0346 C4H5O- 1 69.0346 0.6
71.0139 C3H3O2- 1 71.0139 1.37
72.9932 C2HO3- 1 72.9931 1.54
75.0088 C2H3O3- 1 75.0088 0.57
79.0189 C5H3O- 1 79.0189 -1.12
80.0268 C5H4O- 1 80.0268 0.83
81.0345 C5H5O- 1 81.0346 -1.09
82.0298 C4H4NO- 1 82.0298 -0.94
83.0138 C4H3O2- 1 83.0139 -0.28
84.009 C3H2NO2- 1 84.0091 -1.33
85.0295 C4H5O2- 1 85.0295 -0.27
86.0248 C3H4NO2- 1 86.0248 0.67
87.0087 C3H3O3- 1 87.0088 -0.89
91.0188 C6H3O- 1 91.0189 -1.52
93.0346 C6H5O- 1 93.0346 -0.09
95.0138 C5H3O2- 1 95.0139 -0.56
96.0092 C4H2NO2- 1 96.0091 0.81
96.993 C4HO3- 1 96.9931 -0.8
97.0294 C5H5O2- 1 97.0295 -0.96
98.0247 C4H4NO2- 1 98.0248 -0.53
99.0087 C4H3O3- 1 99.0088 -0.38
100.0768 C5H10NO- 1 100.0768 -0.08
106.0297 C6H4NO- 1 106.0298 -1.67
107.0138 C6H3O2- 1 107.0139 -0.96
107.0504 C7H7O- 1 107.0502 1.14
108.0217 C6H4O2- 1 108.0217 -0.07
109.0295 C6H5O2- 1 109.0295 -0.39
111.0088 C5H3O3- 1 111.0088 -0.07
112.0769 C6H10NO- 1 112.0768 0.83
115.0036 C4H3O4- 1 115.0037 -0.8
117.0346 C8H5O- 1 117.0346 0.44
119.0139 C7H3O2- 1 119.0139 0.06
119.0502 C8H7O- 1 119.0502 -0.66
121.0296 C7H5O2- 1 121.0295 0.47
122.0248 C6H4NO2- 1 122.0248 0.56
122.0372 C7H6O2- 1 122.0373 -1.05
122.0611 C7H8NO- 1 122.0611 -0.22
123.0088 C6H3O3- 1 123.0088 0.43
123.0451 C7H7O2- 1 123.0452 -0.19
124.0165 C6H4O3- 1 124.0166 -0.75
124.0403 C6H6NO2- 1 124.0404 -0.82
124.988 C5HO4- 1 124.988 -0.58
125.0243 C6H5O3- 1 125.0244 -0.54
125.072 C6H9N2O- 1 125.072 -0.45
126.0196 C5H4NO3- 1 126.0197 -0.29
126.0322 C6H6O3- 1 126.0322 -0.73
126.056 C6H8NO2- 1 126.0561 -0.41
127.0403 C6H7O3- 1 127.0401 1.44
129.0671 C5H9N2O2- 1 129.067 1.23
133.0294 C8H5O2- 1 133.0295 -0.4
134.0248 C7H4NO2- 1 134.0248 0.13
134.0371 C8H6O2- 1 134.0373 -1.33
135.0087 C7H3O3- 1 135.0088 -0.2
135.0451 C8H7O2- 1 135.0452 -0.1
136.0164 C7H4O3- 1 136.0166 -1.49
136.0403 C7H6NO2- 1 136.0404 -0.68
136.0766 C8H10NO- 1 136.0768 -1.08
136.988 C6HO4- 1 136.988 -0.09
137.0244 C7H5O3- 1 137.0244 -0.35
137.0482 C7H7NO2- 1 137.0482 -0.42
137.0605 C8H9O2- 1 137.0608 -1.99
138.0194 C6H4NO3- 1 138.0197 -1.93
138.0321 C7H6O3- 1 138.0322 -0.89
138.0561 C7H8NO2- 1 138.0561 0.35
139.0035 C6H3O4- 1 139.0037 -0.95
139.0149 C5H3N2O3- 1 139.0149 -0.11
140.0351 C6H6NO3- 1 140.0353 -1.19
140.0718 C7H10NO2- 1 140.0717 0.41
141.0067 C5H3NO4- 1 141.0068 -0.19
141.0194 C6H5O4- 1 141.0193 0.2
141.0668 C6H9N2O2- 1 141.067 -0.72
142.0145 C5H4NO4- 1 142.0146 -0.78
142.9985 C5H3O5- 1 142.9986 -0.61
144.0669 C6H10NO3- 1 144.0666 1.9
145.0293 C9H5O2- 1 145.0295 -1.4
146.0373 C9H6O2- 1 146.0373 -0.33
147.0451 C9H7O2- 1 147.0452 -0.09
148.04 C8H6NO2- 1 148.0404 -2.92
149.0118 C7H3NO3- 1 149.0118 -0.41
149.0244 C8H5O3- 1 149.0244 0.08
149.0482 C8H7NO2- 1 149.0482 -0.45
149.9956 C7H2O4- 1 149.9959 -1.58
150.0196 C7H4NO3- 1 150.0197 -0.38
151.0038 C7H3O4- 1 151.0037 0.91
151.0275 C7H5NO3- 1 151.0275 -0.21
152.0117 C7H4O4- 1 152.0115 1.53
152.0353 C7H6NO3- 1 152.0353 0.02
152.0717 C8H10NO2- 1 152.0717 0.05
153.0194 C7H5O4- 1 153.0193 0.38
154.0148 C6H4NO4- 1 154.0146 1.16
154.0383 C6H6N2O3- 1 154.0384 -0.46
154.0869 C8H12NO2- 1 154.0874 -3.13
157.0657 C11H9O- 1 157.0659 -0.95
158.0368 C10H6O2- 1 158.0373 -3.4
159.0451 C10H7O2- 1 159.0452 -0.08
161.0244 C9H5O3- 1 161.0244 -0.11
162.0199 C8H4NO3- 1 162.0197 1.19
162.0322 C9H6O3- 1 162.0322 -0.51
163.0038 C8H3O4- 1 163.0037 0.66
163.0276 C8H5NO3- 1 163.0275 0.73
163.0401 C9H7O3- 1 163.0401 -0.05
164.0115 C8H4O4- 1 164.0115 0.14
164.0354 C8H6NO3- 1 164.0353 0.69
164.0714 C9H10NO2- 1 164.0717 -1.66
165.0192 C8H5O4- 1 165.0193 -0.92
165.0431 C8H7NO3- 1 165.0431 -0.37
165.0557 C9H9O3- 1 165.0557 -0.23
166.0145 C7H4NO4- 1 166.0146 -0.55
166.0871 C9H12NO2- 1 166.0874 -1.7
167.0223 C7H5NO4- 1 167.0224 -0.88
168.0302 C7H6NO4- 1 168.0302 -0.19
168.0665 C8H10NO3- 1 168.0666 -0.69
169.0142 C7H5O5- 1 169.0142 -0.45
169.0255 C6H5N2O4- 1 169.0255 -0.12
169.0616 C7H9N2O3- 1 169.0619 -1.34
170.0822 C8H12NO3- 1 170.0823 -0.28
171.045 C11H7O2- 1 171.0452 -1.19
172.053 C11H8O2- 1 172.053 0.19
173.0245 C10H5O3- 1 173.0244 0.71
173.0607 C11H9O2- 1 173.0608 -0.71
174.0321 C10H6O3- 1 174.0322 -0.65
175.0397 C10H7O3- 1 175.0401 -1.87
175.0761 C11H11O2- 1 175.0765 -2.13
177.0306 C8H5N2O3- 1 177.0306 0.19
177.0556 C10H9O3- 1 177.0557 -0.44
178.0146 C8H4NO4- 1 178.0146 -0.18
178.0514 C9H8NO3- 1 178.051 2.66
178.9986 C8H3O5- 1 178.9986 -0.09
179.0225 C8H5NO4- 1 179.0224 0.3
180.0302 C8H6NO4- 1 180.0302 -0.34
180.0662 C9H10NO3- 1 180.0666 -2.09
181.038 C8H7NO4- 1 181.0381 -0.15
182.0821 C9H12NO3- 1 182.0823 -1.14
183.045 C12H7O2- 1 183.0452 -1.11
183.0817 C13H11O- 1 183.0815 1.15
184.0532 C12H8O2- 1 184.053 1.48
185.0241 C11H5O3- 1 185.0244 -1.72
185.0607 C12H9O2- 1 185.0608 -0.4
186.0319 C11H6O3- 1 186.0322 -2
186.0687 C12H10O2- 1 186.0686 0.22
187.04 C11H7O3- 1 187.0401 -0.52
187.0763 C12H11O2- 1 187.0765 -0.55
188.0479 C11H8O3- 1 188.0479 0.09
189.0194 C10H5O4- 1 189.0193 0.31
189.0557 C11H9O3- 1 189.0557 0.01
190.0273 C10H6O4- 1 190.0272 0.65
190.0511 C10H8NO3- 1 190.051 0.44
190.0872 C11H12NO2- 1 190.0874 -0.64
191.035 C10H7O4- 1 191.035 0.2
191.0715 C11H11O3- 1 191.0714 0.69
192.0309 C9H6NO4- 1 192.0302 3.53
192.0538 C9H8N2O3- 1 192.054 -1.15
192.0668 C10H10NO3- 1 192.0666 1.06
192.1027 C11H14NO2- 1 192.103 -1.52
193.0622 C9H9N2O3- 1 193.0619 1.78
194.0219 C9H6O5- 1 194.0221 -0.73
194.0459 C9H8NO4- 1 194.0459 0.1
195.0409 C8H7N2O4- 1 195.0411 -1.13
196.0249 C8H6NO5- 1 196.0251 -1
196.0528 C13H8O2- 1 196.053 -0.91
196.0609 C9H10NO4- 1 196.0615 -3.12
197.0609 C13H9O2- 1 197.0608 0.44
199.0395 C12H7O3- 1 199.0401 -2.8
199.0764 C13H11O2- 1 199.0765 -0.17
200.0476 C12H8O3- 1 200.0479 -1.56
201.0557 C12H9O3- 1 201.0557 -0.14
202.0269 C11H6O4- 1 202.0272 -1.22
202.0636 C12H10O3- 1 202.0635 0.23
203.0349 C11H7O4- 1 203.035 -0.41
203.0714 C12H11O3- 1 203.0714 0.01
207.0775 C10H11N2O3- 1 207.0775 -0.27
208.0532 C14H8O2- 1 208.053 1.21
208.0613 C10H10NO4- 1 208.0615 -0.97
209.0606 C14H9O2- 1 209.0608 -0.83
210.0691 C14H10O2- 1 210.0686 2.29
211.0398 C13H7O3- 1 211.0401 -1.17
211.0765 C14H11O2- 1 211.0765 0.13
212.0479 C13H8O3- 1 212.0479 0.03
212.0845 C14H12O2- 1 212.0843 0.95
213.0191 C12H5O4- 1 213.0193 -1.18
213.0558 C13H9O3- 1 213.0557 0.29
213.092 C14H13O2- 1 213.0921 -0.63
214.0267 C12H6O4- 1 214.0272 -1.9
214.0633 C13H10O3- 1 214.0635 -0.95
214.9989 C11H3O5- 1 214.9986 1.46
215.035 C12H7O4- 1 215.035 -0.1
215.0712 C13H11O3- 1 215.0714 -0.55
216.0306 C11H6NO4- 1 216.0302 1.75
216.0426 C12H8O4- 1 216.0428 -0.91
217.0144 C11H5O5- 1 217.0142 0.66
217.0505 C12H9O4- 1 217.0506 -0.56
217.0869 C13H13O3- 1 217.087 -0.45
218.022 C11H6O5- 1 218.0221 -0.24
218.0819 C12H12NO3- 1 218.0823 -1.64
219.0658 C12H11O4- 1 219.0663 -2.25
219.0813 C16H11O- 1 219.0815 -0.86
220.0535 C15H8O2- 1 220.053 2.46
221.0602 C15H9O2- 1 221.0608 -2.5
222.0685 C15H10O2- 1 222.0686 -0.58
223.0765 C15H11O2- 1 223.0765 0.25
224.0478 C14H8O3- 1 224.0479 -0.37
225.0557 C14H9O3- 1 225.0557 -0.26
225.0921 C15H13O2- 1 225.0921 -0.24
226.0633 C14H10O3- 1 226.0635 -1.16
226.087 C14H12NO2- 1 226.0874 -1.56
227.0352 C13H7O4- 1 227.035 0.78
227.0713 C14H11O3- 1 227.0714 -0.25
228.0428 C13H8O4- 1 228.0428 -0.21
229.0505 C13H9O4- 1 229.0506 -0.67
229.087 C14H13O3- 1 229.087 -0.08
230.0218 C12H6O5- 1 230.0221 -1.31
230.0583 C13H10O4- 1 230.0585 -0.68
231.0298 C12H7O5- 1 231.0299 -0.51
231.0663 C13H11O4- 1 231.0663 0.16
233.0457 C12H9O5- 1 233.0455 0.83
233.0608 C16H9O2- 1 233.0608 0.2
235.0398 C15H7O3- 1 235.0401 -1.1
235.0762 C16H11O2- 1 235.0765 -1.2
236.0837 C16H12O2- 1 236.0843 -2.62
237.0555 C15H9O3- 1 237.0557 -0.75
237.092 C16H13O2- 1 237.0921 -0.27
238.0636 C15H10O3- 1 238.0635 0.37
238.0876 C15H12NO2- 1 238.0874 1.08
239.0354 C14H7O4- 1 239.035 1.87
239.0714 C15H11O3- 1 239.0714 0.18
240.0433 C14H8O4- 1 240.0428 1.93
241.0512 C14H9O4- 1 241.0506 2.19
241.0871 C15H13O3- 1 241.087 0.13
242.0583 C14H10O4- 1 242.0585 -0.82
243.0661 C14H11O4- 1 243.0663 -0.63
245.0454 C13H9O5- 1 245.0455 -0.48
245.0817 C14H13O4- 1 245.0819 -1.03
246.0682 C17H10O2- 1 246.0686 -1.94
247.0764 C17H11O2- 1 247.0765 -0.22
248.0481 C16H8O3- 1 248.0479 0.76
249.0557 C16H9O3- 1 249.0557 0.05
250.0629 C16H10O3- 1 250.0635 -2.45
251.0349 C15H7O4- 1 251.035 -0.49
251.0711 C16H11O3- 1 251.0714 -1.27
252.0428 C15H8O4- 1 252.0428 -0.19
252.1027 C16H14NO2- 1 252.103 -1.04
253.0506 C15H9O4- 1 253.0506 -0.17
253.0866 C16H13O3- 1 253.087 -1.45
254.0584 C15H10O4- 1 254.0585 -0.23
254.1181 C16H16NO2- 1 254.1187 -2.13
255.03 C14H7O5- 1 255.0299 0.56
255.0662 C15H11O4- 1 255.0663 -0.44
256.0376 C14H8O5- 1 256.0377 -0.4
256.134 C16H18NO2- 1 256.1343 -1.18
257.0456 C14H9O5- 1 257.0455 0.17
257.0821 C15H13O4- 1 257.0819 0.73
258.0528 C14H10O5- 1 258.0534 -2.14
259.0613 C14H11O5- 1 259.0612 0.32
261.0554 C17H9O3- 1 261.0557 -1.26
262.0636 C17H10O3- 1 262.0635 0.22
263.0712 C17H11O3- 1 263.0714 -0.52
264.0434 C16H8O4- 1 264.0428 2.09
264.066 C16H10NO3- 1 264.0666 -2.3
264.0793 C17H12O3- 1 264.0792 0.44
265.0503 C16H9O4- 1 265.0506 -1.18
265.0872 C17H13O3- 1 265.087 0.76
266.0582 C16H10O4- 1 266.0585 -0.97
266.0949 C17H14O3- 1 266.0948 0.03
266.1188 C17H16NO2- 1 266.1187 0.55
267.0662 C16H11O4- 1 267.0663 -0.23
268.0376 C15H8O5- 1 268.0377 -0.45
268.0614 C15H10NO4- 1 268.0615 -0.38
268.0743 C16H12O4- 1 268.0741 0.64
268.0977 C16H14NO3- 1 268.0979 -0.85
268.1343 C17H18NO2- 1 268.1343 -0.08
269.0459 C15H9O5- 1 269.0455 1.2
269.0821 C16H13O4- 1 269.0819 0.47
270.0535 C15H10O5- 1 270.0534 0.36
271.0611 C15H11O5- 1 271.0612 -0.25
271.0974 C16H15O4- 1 271.0976 -0.64
272.0689 C15H12O5- 1 272.069 -0.3
273.0403 C14H9O6- 1 273.0405 -0.67
273.0557 C18H9O3- 1 273.0557 -0.1
273.0767 C15H13O5- 1 273.0768 -0.69
274.0484 C14H10O6- 1 274.0483 0.52
274.0632 C18H10O3- 1 274.0635 -1.25
275.0721 C18H11O3- 1 275.0714 2.7
276.0426 C17H8O4- 1 276.0428 -0.64
277.0505 C17H9O4- 1 277.0506 -0.55
278.0581 C17H10O4- 1 278.0585 -1.29
278.0823 C17H12NO3- 1 278.0823 0.26
279.0298 C16H7O5- 1 279.0299 -0.31
279.0661 C17H11O4- 1 279.0663 -0.65
279.0898 C17H13NO3- 1 279.0901 -0.9
280.0742 C17H12O4- 1 280.0741 0.29
280.0979 C17H14NO3- 1 280.0979 -0.17
281.0456 C16H9O5- 1 281.0455 0.26
281.082 C17H13O4- 1 281.0819 0.24
282.0534 C16H10O5- 1 282.0534 0.1
282.077 C16H12NO4- 1 282.0772 -0.79
282.1135 C17H16NO3- 1 282.1136 -0.38
283.061 C16H11O5- 1 283.0612 -0.8
284.1291 C17H18NO3- 1 284.1292 -0.45
285.0765 C16H13O5- 1 285.0768 -1.22
289.0509 C18H9O4- 1 289.0506 0.82
289.0717 C15H13O6- 1 289.0718 -0.08
290.0579 C18H10O4- 1 290.0585 -1.96
290.1187 C19H16NO2- 1 290.1187 0.1
291.0662 C18H11O4- 1 291.0663 -0.21
292.0376 C17H8O5- 1 292.0377 -0.35
292.0743 C18H12O4- 1 292.0741 0.56
292.1341 C19H18NO2- 1 292.1343 -0.52
293.0456 C17H9O5- 1 293.0455 0.25
293.0817 C18H13O4- 1 293.0819 -0.83
294.0535 C17H10O5- 1 294.0534 0.5
294.1133 C18H16NO3- 1 294.1136 -0.91
295.0611 C17H11O5- 1 295.0612 -0.16
296.0928 C17H14NO4- 1 296.0928 -0.14
297.0767 C17H13O5- 1 297.0768 -0.36
298.1087 C17H16NO4- 1 298.1085 0.6
300.1233 C17H18NO4- 1 300.1241 -2.64
301.0711 C16H13O6- 1 301.0718 -2.13
303.0294 C18H7O5- 1 303.0299 -1.51
305.045 C18H9O5- 1 305.0455 -1.79
306.0772 C18H12NO4- 1 306.0772 0.16
306.1131 C19H16NO3- 1 306.1136 -1.39
307.061 C18H11O5- 1 307.0612 -0.67
308.0693 C18H12O5- 1 308.069 0.97
308.1293 C19H18NO3- 1 308.1292 0.24
309.0408 C17H9O6- 1 309.0405 1.26
309.0772 C18H13O5- 1 309.0768 1.11
310.0852 C18H14O5- 1 310.0847 1.67
310.1448 C19H20NO3- 1 310.1449 -0.15
311.056 C17H11O6- 1 311.0561 -0.33
312.1241 C18H18NO4- 1 312.1241 -0.01
314.1033 C17H16NO5- 1 314.1034 -0.24
316.0609 C19H10NO4- 1 316.0615 -1.9
316.1189 C17H18NO5- 1 316.119 -0.43
317.0453 C19H9O5- 1 317.0455 -0.68
318.077 C19H12NO4- 1 318.0772 -0.44
318.1145 C20H16NO3- 1 318.1136 2.96
319.0611 C19H11O5- 1 319.0612 -0.46
320.0328 C18H8O6- 1 320.0326 0.57
321.0408 C18H9O6- 1 321.0405 1.18
321.1006 C19H15NO4- 1 321.1007 -0.18
323.0554 C18H11O6- 1 323.0561 -2.11
324.0869 C18H14NO5- 1 324.0877 -2.61
325.0721 C18H13O6- 1 325.0718 1.01
326.0793 C18H14O6- 1 326.0796 -0.79
326.1394 C19H20NO4- 1 326.1398 -1.11
327.0881 C18H15O6- 1 327.0874 2.26
330.1351 C18H20NO5- 1 330.1347 1.16
332.0554 C19H10NO5- 1 332.0564 -3.06
333.0396 C19H9O6- 1 333.0405 -2.53
334.0722 C19H12NO5- 1 334.0721 0.46
334.1081 C20H16NO4- 1 334.1085 -1.02
335.0559 C19H11O6- 1 335.0561 -0.66
335.0797 C19H13NO5- 1 335.0799 -0.51
336.0645 C19H12O6- 1 336.0639 1.77
336.0879 C19H14NO5- 1 336.0877 0.46
336.1243 C20H18NO4- 1 336.1241 0.44
338.0433 C18H10O7- 1 338.0432 0.44
338.0673 C18H12NO6- 1 338.067 0.77
338.104 C19H16NO5- 1 338.1034 1.93
342.134 C19H20NO5- 1 342.1347 -2.01
346.0119 C19H6O7- 1 346.0119 0.11
350.0664 C19H12NO6- 1 350.067 -1.6
351.0511 C19H11O7- 1 351.051 0.1
352.0827 C19H14NO6- 1 352.0827 -0.03
352.1184 C20H18NO5- 1 352.119 -1.78
353.0666 C19H13O7- 1 353.0667 -0.22
353.0905 C19H15NO6- 1 353.0905 0.01
354.0746 C19H14O7- 1 354.0745 0.17
354.1346 C20H20NO5- 1 354.1347 -0.38
356.1145 C19H18NO6- 1 356.114 1.54
361.0346 C20H9O7- 1 361.0354 -2.04
362.1038 C21H16NO5- 1 362.1034 1
368.0777 C19H14NO7- 1 368.0776 0.26
370.1294 C20H20NO6- 1 370.1296 -0.49
374.1244 C19H20NO7- 1 374.1245 -0.44
379.0474 C20H11O8- 1 379.0459 3.82
398.1249 C21H20NO7- 1 398.1245 0.84
424.1032 C22H18NO8- 1 424.1038 -1.39
PK$NUM_PEAK: 388
PK$PEAK: m/z int. rel.int.
55.0188 3581.4 6
57.0345 2000.7 3
59.0138 2445.5 4
63.0241 2266 4
65.0397 1826.1 3
65.9984 12717.1 22
67.0188 2749.8 4
67.0516 2552.6 4
68.0141 1940.6 3
68.9982 23098.7 40
69.0346 14880.6 26
71.0139 12499 22
72.9932 11661 20
75.0088 3868.8 6
79.0189 8274.6 14
80.0268 3423.7 6
81.0345 20096.2 35
82.0298 2032.3 3
83.0138 34715.3 61
84.009 52249 92
85.0295 8935.6 15
86.0248 4074 7
87.0087 130556.8 230
91.0188 12978.8 22
93.0346 13732.6 24
95.0138 50055.6 88
96.0092 11112.9 19
96.993 42930.7 75
97.0294 40124.3 70
98.0247 2096.6 3
99.0087 35447.7 62
100.0768 30285.7 53
106.0297 3001.2 5
107.0138 16602.6 29
107.0504 1768.8 3
108.0217 29318.9 51
109.0295 53812.1 95
111.0088 308928.1 545
112.0769 2292.3 4
115.0036 1918.2 3
117.0346 2044.6 3
119.0139 17017.9 30
119.0502 7650.3 13
121.0296 20670.9 36
122.0248 1668.9 2
122.0372 3436.5 6
122.0611 4003.5 7
123.0088 62087.7 109
123.0451 4427.3 7
124.0165 66607.7 117
124.0403 7226.3 12
124.988 63847.2 112
125.0243 111260.4 196
125.072 77271.2 136
126.0196 7725.9 13
126.0322 10234.1 18
126.056 57896.2 102
127.0403 2699.3 4
129.0671 1761 3
133.0294 7522.4 13
134.0248 48545.8 85
134.0371 7709.9 13
135.0087 60449.4 106
135.0451 316598.4 559
136.0164 9747.1 17
136.0403 2363.5 4
136.0766 12714.3 22
136.988 13380.3 23
137.0244 49172.2 86
137.0482 12823.3 22
137.0605 3478.1 6
138.0194 3754.9 6
138.0321 27973.3 49
138.0561 8158.3 14
139.0035 9746.9 17
139.0149 17307.5 30
140.0351 7137.4 12
140.0718 47121.1 83
141.0067 2244.5 3
141.0194 20215 35
141.0668 2357.8 4
142.0145 222859.5 393
142.9985 144379.6 255
144.0669 2726.8 4
145.0293 17145.6 30
146.0373 7021 12
147.0451 27619.2 48
148.04 1866.1 3
149.0118 2802.7 4
149.0244 17570.7 31
149.0482 11405.7 20
149.9956 3774.3 6
150.0196 44641 78
151.0038 52694.4 93
151.0275 73829.1 130
152.0117 8686.7 15
152.0353 13964.8 24
152.0717 36447.2 64
153.0194 30602.6 54
154.0148 1803.5 3
154.0383 16581.6 29
154.0869 2423.5 4
157.0657 15743.3 27
158.0368 3451.6 6
159.0451 68913.9 121
161.0244 196614.2 347
162.0199 32140.9 56
162.0322 35344.1 62
163.0038 55721.1 98
163.0276 108947.1 192
163.0401 212011 374
164.0115 172885 305
164.0354 34777 61
164.0714 34784.5 61
165.0192 7795.5 13
165.0431 13476.4 23
165.0557 3162.3 5
166.0145 10493.8 18
166.0871 8268.8 14
167.0223 31675.1 55
168.0302 48402.1 85
168.0665 48574.2 85
169.0142 3779.9 6
169.0255 26306.1 46
169.0616 39762 70
170.0822 2213 3
171.045 16387.3 28
172.053 37482.7 66
173.0245 30097.1 53
173.0607 298333.2 527
174.0321 97616.8 172
175.0397 15959.9 28
175.0761 1823 3
177.0306 17856.8 31
177.0556 9961.9 17
178.0146 49964.7 88
178.0514 12318.6 21
178.9986 17170.4 30
179.0225 7506.2 13
180.0302 61086.6 107
180.0662 17677.9 31
181.038 205449.9 363
182.0821 26595.8 46
183.045 6767.3 11
183.0817 25075.5 44
184.0532 2659.4 4
185.0241 2785.4 4
185.0607 44812.1 79
186.0319 9639 17
186.0687 16234.6 28
187.04 149115 263
187.0763 9398 16
188.0479 87054.5 153
189.0194 23806.9 42
189.0557 129618.4 229
190.0273 7538.4 13
190.0511 18252.9 32
190.0872 4095.1 7
191.035 32533.7 57
191.0715 16848.1 29
192.0309 1972.9 3
192.0538 20397.4 36
192.0668 2359.3 4
192.1027 2887.4 5
193.0622 10253.9 18
194.0219 3549.4 6
194.0459 2682.5 4
195.0409 30541.9 53
196.0249 29910.9 52
196.0528 23629.3 41
196.0609 3472.5 6
197.0609 35632.8 62
199.0395 16016.8 28
199.0764 99436.6 175
200.0476 16058.4 28
201.0557 373724.8 660
202.0269 4190.9 7
202.0636 8138.1 14
203.0349 35915.6 63
203.0714 137121.7 242
207.0775 35106.9 62
208.0532 3052.3 5
208.0613 14768.8 26
209.0606 75131.8 132
210.0691 38553.9 68
211.0398 23697.9 41
211.0765 107684.3 190
212.0479 28266.5 49
212.0845 2474.9 4
213.0191 2054.9 3
213.0558 30276.7 53
213.092 9848.4 17
214.0267 17148.3 30
214.0633 2077.8 3
214.9989 2261.1 3
215.035 32714.1 57
215.0712 7351.5 12
216.0306 2915.9 5
216.0426 12354 21
217.0144 16970.7 29
217.0505 28420.2 50
217.0869 3393.4 5
218.022 25499.3 45
218.0819 2861.3 5
219.0658 12736.5 22
219.0813 3102.4 5
220.0535 1897.8 3
221.0602 3302 5
222.0685 9953.2 17
223.0765 71383.4 126
224.0478 35229.5 62
225.0557 90484.8 159
225.0921 27291.1 48
226.0633 14780.8 26
226.087 2741.1 4
227.0352 39807.3 70
227.0713 159649.9 282
228.0428 17191.3 30
229.0505 65306.8 115
229.087 17183.3 30
230.0218 10036.9 17
230.0583 9796.3 17
231.0298 13725.5 24
231.0663 2614.2 4
233.0457 10766.5 19
233.0608 7689.1 13
235.0398 39556.4 69
235.0762 25595.8 45
236.0837 3500.8 6
237.0555 33769.9 59
237.092 19348.7 34
238.0636 29869.2 52
238.0876 8191.7 14
239.0354 9094.8 16
239.0714 134986 238
240.0433 17023.1 30
241.0512 15778.8 27
241.0871 34672.7 61
242.0583 7832.4 13
243.0661 127497.3 225
245.0454 135694.2 239
245.0817 11612.2 20
246.0682 2337.5 4
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250.0629 14066.5 24
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253.0506 373554.8 660
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255.03 12114.7 21
255.0662 169058.4 298
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256.134 18544.6 32
257.0456 2885.2 5
257.0821 24340 43
258.0528 6171.6 10
259.0613 10743 18
261.0554 10409.6 18
262.0636 3852 6
263.0712 71977.5 127
264.0434 8393.9 14
264.066 6025.6 10
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265.0872 37267.9 65
266.0582 36691.9 64
266.0949 7371.5 13
266.1188 6825.2 12
267.0662 546539.6 965
268.0376 6525.5 11
268.0614 2555.8 4
268.0743 10547.8 18
268.0977 3296.1 5
268.1343 17930.8 31
269.0459 2389.2 4
269.0821 32324.9 57
270.0535 40150 70
271.0611 245733.4 434
271.0974 42800.7 75
272.0689 3177.7 5
273.0403 18002 31
273.0557 11923.1 21
273.0767 32210.6 56
274.0484 48463.4 85
274.0632 3158.9 5
275.0721 2342.5 4
276.0426 11082 19
277.0505 41277.1 72
278.0581 3235 5
278.0823 8260.6 14
279.0298 2924.1 5
279.0661 46324.6 81
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280.0742 8246.9 14
280.0979 19194.1 33
281.0456 3082.4 5
281.082 30364.7 53
282.0534 2712.3 4
282.077 2515.5 4
282.1135 13292.4 23
283.061 56076.6 99
284.1291 25881.6 45
285.0765 33839.4 59
289.0509 20522.7 36
289.0717 255953.9 452
290.0579 13329.3 23
290.1187 2855.5 5
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292.0743 25806.5 45
292.1341 3666.5 6
293.0456 33397.3 59
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294.0535 23979.8 42
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295.0611 34342.6 60
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297.0767 45780.5 80
298.1087 16506.3 29
300.1233 15146.3 26
301.0711 16937.5 29
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305.045 11612.1 20
306.0772 10315.9 18
306.1131 3726.4 6
307.061 63119 111
308.0693 8963.9 15
308.1293 12804.7 22
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310.0852 22934 40
310.1448 11768.9 20
311.056 101200.9 178
312.1241 268087 473
314.1033 3074.6 5
316.0609 4240.3 7
316.1189 10073.5 17
317.0453 17806.3 31
318.077 14104.4 24
318.1145 2209.4 3
319.0611 10824.9 19
320.0328 11145.5 19
321.0408 10827.5 19
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325.0721 14066.2 24
326.0793 4429.2 7
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332.0554 2587.9 4
333.0396 11943.9 21
334.0722 17744 31
334.1081 4184.9 7
335.0559 33845.1 59
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336.0645 7709.5 13
336.0879 8917.6 15
336.1243 20035.7 35
338.0433 3851.3 6
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342.134 6839.9 12
346.0119 2473.5 4
350.0664 15064.6 26
351.0511 9129.8 16
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353.0666 7308.6 12
353.0905 32968.3 58
354.0746 28451.2 50
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356.1145 20910 36
361.0346 8544.4 15
362.1038 3472 6
368.0777 2789.2 4
370.1294 7225.1 12
374.1244 565378.8 999
379.0474 2448.4 4
398.1249 2757.7 4
424.1032 2637.7 4
//
