ACCESSION: MSBNK-Eawag-EQ367804
RECORD_TITLE: Doxycycline; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
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 3678
CH$NAME: Doxycycline
CH$NAME: 8-carbamoyl-10-(dimethylazaniumyl)-4,6a,7,11-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-5-olate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H24N2O8
CH$EXACT_MASS: 444.15327
CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)
CH$LINK: CAS
564-25-0
CH$LINK: PUBCHEM
CID:54681536
CH$LINK: INCHIKEY
SGKRLCUYIXIAHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10482106
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (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$CHROMATOGRAPHY: RETENTION_TIME 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 445.1595
MS$FOCUSED_ION: PRECURSOR_M/Z 445.1605
MS$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: splash10-0uxs-2491000000-85fbac51aa3a5f4d4dff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 1.2
55.0179 C3H3O+ 1 55.0178 0.34
56.0495 C3H6N+ 1 56.0495 -0.28
57.0335 C3H5O+ 1 57.0335 -0.37
57.0573 C3H7N+ 1 57.0573 -0.19
58.0651 C3H8N+ 1 58.0651 0.07
65.0385 C5H5+ 1 65.0386 -1.18
67.0178 C4H3O+ 1 67.0178 -0.17
68.0494 C4H6N+ 1 68.0495 -0.82
68.9971 C3HO2+ 1 68.9971 -0.37
69.0336 C4H5O+ 1 69.0335 0.85
70.0651 C4H8N+ 1 70.0651 -0.22
71.0127 C3H3O2+ 1 71.0128 -0.93
71.0366 C3H5NO+ 1 71.0366 0.07
71.0729 C4H9N+ 1 71.073 -0.85
72.0444 C3H6NO+ 1 72.0444 -0.28
72.0807 C4H10N+ 1 72.0808 -1.05
74.06 C3H8NO+ 1 74.06 -0.95
77.0383 C6H5+ 1 77.0386 -3.59
79.0178 C5H3O+ 1 79.0178 -0.77
80.0495 C5H6N+ 1 80.0495 -0.07
81.0335 C5H5O+ 1 81.0335 0.36
81.0573 C5H7N+ 1 81.0573 -0.5
82.0651 C5H8N+ 1 82.0651 -0.07
83.0127 C4H3O2+ 1 83.0128 -0.43
83.0366 C4H5NO+ 1 83.0366 0.06
84.0444 C4H6NO+ 1 84.0444 0.12
84.0808 C5H10N+ 1 84.0808 -0.07
85.0284 C4H5O2+ 1 85.0284 0.4
85.0522 C4H7NO+ 1 85.0522 -0.3
86.0601 C4H8NO+ 1 86.06 0.11
91.0542 C7H7+ 1 91.0542 -0.29
93.0335 C6H5O+ 1 93.0335 0.42
93.07 C7H9+ 1 93.0699 0.89
94.0652 C6H8N+ 1 94.0651 0.68
95.0128 C5H3O2+ 1 95.0128 0.36
96.0444 C5H6NO+ 1 96.0444 0.31
96.0808 C6H10N+ 1 96.0808 0.15
97.0285 C5H5O2+ 1 97.0284 0.87
97.0522 C5H7NO+ 1 97.0522 -0.16
98.0601 C5H8NO+ 1 98.06 0.1
99.0076 C4H3O3+ 1 99.0077 -0.51
100.0757 C5H10NO+ 1 100.0757 -0.3
103.0543 C8H7+ 1 103.0542 0.42
105.0698 C8H9+ 1 105.0699 -1.02
107.0127 C6H3O2+ 1 107.0128 -0.24
107.0492 C7H7O+ 1 107.0491 0.55
108.0444 C6H6NO+ 1 108.0444 -0.09
108.0808 C7H10N+ 1 108.0808 0.22
109.0284 C6H5O2+ 1 109.0284 0.13
110.0601 C6H8NO+ 1 110.06 0.36
111.0077 C5H3O3+ 1 111.0077 0
111.0441 C6H7O2+ 1 111.0441 0.67
112.0756 C6H10NO+ 1 112.0757 -0.36
114.055 C5H8NO2+ 1 114.055 0.57
115.054 C9H7+ 1 115.0542 -2.4
117.0697 C9H9+ 1 117.0699 -1.08
118.0652 C8H8N+ 1 118.0651 0.46
119.0129 C7H3O2+ 1 119.0128 1.13
119.0494 C8H7O+ 1 119.0491 2.01
119.0856 C9H11+ 1 119.0855 0.7
121.0284 C7H5O2+ 1 121.0284 0.12
121.0648 C8H9O+ 1 121.0648 0.32
122.0601 C7H8NO+ 1 122.06 0.73
123.0076 C6H3O3+ 1 123.0077 -0.17
123.0441 C7H7O2+ 1 123.0441 0.52
124.0393 C6H6NO2+ 1 124.0393 0.28
124.0757 C7H10NO+ 1 124.0757 0.4
125.0234 C6H5O3+ 1 125.0233 0.64
126.055 C6H8NO2+ 1 126.055 0.2
127.0026 C5H3O4+ 1 127.0026 -0.12
127.0544 C10H7+ 1 127.0542 1.13
128.062 C10H8+ 1 128.0621 -0.48
128.0705 C6H10NO2+ 1 128.0706 -0.43
129.0697 C10H9+ 1 129.0699 -1.52
131.0491 C9H7O+ 1 131.0491 0.07
131.0857 C10H11+ 1 131.0855 1.25
133.0283 C8H5O2+ 1 133.0284 -0.42
133.065 C9H9O+ 1 133.0648 1.27
134.06 C8H8NO+ 1 134.06 -0.38
135.0076 C7H3O3+ 1 135.0077 -0.37
136.0758 C8H10NO+ 1 136.0757 1.03
137.0233 C7H5O3+ 1 137.0233 0.14
138.0553 C7H8NO2+ 1 138.055 2.35
139.0263 C6H5NO3+ 1 139.0264 -1.04
139.0388 C7H7O3+ 1 139.039 -1.37
139.0541 C11H7+ 1 139.0542 -0.91
140.0706 C7H10NO2+ 1 140.0706 0.11
141.0699 C11H9+ 1 141.0699 -0.12
142.0499 C6H8NO3+ 1 142.0499 0.5
143.0855 C11H11+ 1 143.0855 -0.05
144.0569 C10H8O+ 1 144.057 -0.53
144.0658 C6H10NO3+ 1 144.0655 1.81
145.0648 C10H9O+ 1 145.0648 0.34
147.0077 C8H3O3+ 1 147.0077 0.54
147.0441 C9H7O2+ 1 147.0441 0.03
147.0805 C10H11O+ 1 147.0804 0.26
148.0521 C9H8O2+ 1 148.0519 1.75
149.0234 C8H5O3+ 1 149.0233 0.8
149.0597 C9H9O2+ 1 149.0597 0.23
150.055 C8H8NO2+ 1 150.055 0.5
151.0029 C7H3O4+ 1 151.0026 2.15
151.039 C8H7O3+ 1 151.039 0.13
152.0342 C7H6NO3+ 1 152.0342 0.2
152.0617 C12H8+ 1 152.0621 -1.98
152.0705 C8H10NO2+ 1 152.0706 -0.69
153.0182 C7H5O4+ 1 153.0182 -0.36
153.07 C12H9+ 1 153.0699 0.61
154.0499 C7H8NO3+ 1 154.0499 0.2
155.0338 C7H7O4+ 1 155.0339 -0.74
155.049 C11H7O+ 1 155.0491 -0.72
155.0604 C10H7N2+ 1 155.0604 0.36
155.0853 C12H11+ 1 155.0855 -1.27
157.037 C6H7NO4+ 1 157.037 0.32
157.0649 C11H9O+ 1 157.0648 0.44
157.1014 C12H13+ 1 157.1012 1.17
158.0726 C11H10O+ 1 158.0726 -0.29
159.044 C10H7O2+ 1 159.0441 -0.23
159.0805 C11H11O+ 1 159.0804 0.24
160.0519 C10H8O2+ 1 160.0519 0.12
161.0235 C9H5O3+ 1 161.0233 0.99
161.0598 C10H9O2+ 1 161.0597 0.71
162.0553 C9H8NO2+ 1 162.055 2.38
163.0025 C8H3O4+ 1 163.0026 -0.52
163.039 C9H7O3+ 1 163.039 -0.06
163.0627 C9H9NO2+ 1 163.0628 -0.49
164.0707 C9H10NO2+ 1 164.0706 0.46
165.0183 C8H5O4+ 1 165.0182 0.33
165.07 C13H9+ 1 165.0699 0.69
166.05 C8H8NO3+ 1 166.0499 0.73
166.0776 C13H10+ 1 166.0777 -0.61
166.0861 C9H12NO2+ 1 166.0863 -1.11
167.0341 C8H7O4+ 1 167.0339 1.23
167.0858 C13H11+ 1 167.0855 1.4
168.0568 C12H8O+ 1 168.057 -0.81
169.0648 C12H9O+ 1 169.0648 -0.13
169.1012 C13H13+ 1 169.1012 0.08
170.0448 C7H8NO4+ 1 170.0448 0.27
170.0728 C12H10O+ 1 170.0726 1.14
171.0805 C12H11O+ 1 171.0804 0.05
172.0604 C7H10NO4+ 1 172.0604 -0.02
173.0233 C10H5O3+ 1 173.0233 -0.06
173.0598 C11H9O2+ 1 173.0597 0.31
174.0676 C11H10O2+ 1 174.0675 0.34
175.0754 C11H11O2+ 1 175.0754 0.37
177.0182 C9H5O4+ 1 177.0182 -0.03
177.0698 C14H9+ 1 177.0699 -0.43
178.0499 C9H8NO3+ 1 178.0499 0.28
178.0778 C14H10+ 1 178.0777 0.72
178.9974 C8H3O5+ 1 178.9975 -0.56
179.0341 C9H7O4+ 1 179.0339 0.98
179.0855 C14H11+ 1 179.0855 -0.04
180.0578 C13H8O+ 1 180.057 4.57
180.0655 C9H10NO3+ 1 180.0655 0.11
181.0132 C8H5O5+ 1 181.0131 0.06
181.037 C8H7NO4+ 1 181.037 0
181.065 C13H9O+ 1 181.0648 0.88
181.1013 C14H13+ 1 181.1012 0.96
182.0444 C8H8NO4+ 1 182.0448 -1.95
182.0727 C13H10O+ 1 182.0726 0.29
182.0812 C9H12NO3+ 1 182.0812 0.33
183.0291 C8H7O5+ 1 183.0288 1.53
183.0806 C13H11O+ 1 183.0804 0.81
185.0597 C12H9O2+ 1 185.0597 0.13
185.0961 C13H13O+ 1 185.0961 0.21
186.0677 C12H10O2+ 1 186.0675 0.85
187.0754 C12H11O2+ 1 187.0754 0.34
189.0183 C10H5O4+ 1 189.0182 0.13
189.0546 C11H9O3+ 1 189.0546 0.1
189.0701 C15H9+ 1 189.0699 1.18
190.05 C10H8NO3+ 1 190.0499 0.74
190.0776 C15H10+ 1 190.0777 -0.64
190.998 C9H3O5+ 1 190.9975 2.83
191.0339 C10H7O4+ 1 191.0339 0.08
191.0857 C15H11+ 1 191.0855 0.96
192.0653 C10H10NO3+ 1 192.0655 -1.3
193.0134 C9H5O5+ 1 193.0131 1.4
193.0651 C14H9O+ 1 193.0648 1.39
193.1014 C15H13+ 1 193.1012 0.95
194.0447 C9H8NO4+ 1 194.0448 -0.49
194.0727 C14H10O+ 1 194.0726 0.48
195.0805 C14H11O+ 1 195.0804 0.35
196.0522 C13H8O2+ 1 196.0519 1.68
196.0602 C9H10NO4+ 1 196.0604 -1.04
197.0599 C13H9O2+ 1 197.0597 0.98
197.0961 C14H13O+ 1 197.0961 0.09
198.0676 C13H10O2+ 1 198.0675 0.45
199.0754 C13H11O2+ 1 199.0754 0.12
200.0467 C12H8O3+ 1 200.0468 -0.43
201.0547 C12H9O3+ 1 201.0546 0.15
202.078 C16H10+ 1 202.0777 1.33
203.0342 C11H7O4+ 1 203.0339 1.3
203.0703 C12H11O3+ 1 203.0703 0.34
203.0858 C16H11+ 1 203.0855 1.2
204.0655 C11H10NO3+ 1 204.0655 -0.19
205.0494 C11H9O4+ 1 205.0495 -0.46
205.0654 C15H9O+ 1 205.0648 2.97
206.0444 C10H8NO4+ 1 206.0448 -1.96
206.0726 C15H10O+ 1 206.0726 -0.13
207.0806 C15H11O+ 1 207.0804 0.86
208.0516 C14H8O2+ 1 208.0519 -1.4
208.0607 C10H10NO4+ 1 208.0604 1.18
209.0084 C9H5O6+ 1 209.0081 1.56
209.0597 C14H9O2+ 1 209.0597 0.02
209.0963 C15H13O+ 1 209.0961 0.81
210.0676 C14H10O2+ 1 210.0675 0.33
210.0765 C10H12NO4+ 1 210.0761 2.12
211.0754 C14H11O2+ 1 211.0754 0.35
212.047 C13H8O3+ 1 212.0468 0.92
212.0831 C14H12O2+ 1 212.0832 -0.19
213.0549 C13H9O3+ 1 213.0546 1.17
213.091 C14H13O2+ 1 213.091 0.21
214.0626 C13H10O3+ 1 214.0624 0.91
215.07 C13H11O3+ 1 215.0703 -1.26
217.0135 C11H5O5+ 1 217.0131 1.71
217.0496 C12H9O4+ 1 217.0495 0.34
217.0655 C16H9O+ 1 217.0648 3.08
218.0724 C16H10O+ 1 218.0726 -1.08
219.0289 C11H7O5+ 1 219.0288 0.37
219.0653 C12H11O4+ 1 219.0652 0.52
219.0806 C16H11O+ 1 219.0804 0.82
220.0516 C15H8O2+ 1 220.0519 -1.46
221.0598 C15H9O2+ 1 221.0597 0.29
221.0704 C14H9N2O+ 1 221.0709 -2.21
221.0962 C16H13O+ 1 221.0961 0.31
222.0674 C15H10O2+ 1 222.0675 -0.77
222.0764 C11H12NO4+ 1 222.0761 1.51
223.0754 C15H11O2+ 1 223.0754 0.42
224.0469 C14H8O3+ 1 224.0468 0.47
224.0832 C15H12O2+ 1 224.0832 -0.05
225.0542 C14H9O3+ 1 225.0546 -1.96
225.0911 C15H13O2+ 1 225.091 0.24
226.0625 C14H10O3+ 1 226.0624 0.37
227.0704 C14H11O3+ 1 227.0703 0.61
229.0501 C13H9O4+ 1 229.0495 2.42
229.0637 C17H9O+ 1 229.0648 -4.9
229.0858 C14H13O3+ 1 229.0859 -0.48
231.0654 C13H11O4+ 1 231.0652 0.76
231.0803 C17H11O+ 1 231.0804 -0.74
232.0607 C12H10NO4+ 1 232.0604 0.93
233.0596 C16H9O2+ 1 233.0597 -0.45
233.0809 C13H13O4+ 1 233.0808 0.23
234.0677 C16H10O2+ 1 234.0675 0.81
235.0754 C16H11O2+ 1 235.0754 0.23
236.047 C15H8O3+ 1 236.0468 1.04
236.0833 C16H12O2+ 1 236.0832 0.59
237.0549 C15H9O3+ 1 237.0546 1.05
237.0911 C16H13O2+ 1 237.091 0.48
238.0625 C15H10O3+ 1 238.0624 0.19
239.0703 C15H11O3+ 1 239.0703 0.12
240.0416 C14H8O4+ 1 240.0417 -0.33
240.0782 C15H12O3+ 1 240.0781 0.6
241.086 C15H13O3+ 1 241.0859 0.25
242.0574 C14H10O4+ 1 242.0574 0
243.0654 C14H11O4+ 1 243.0652 0.76
243.1018 C15H15O3+ 1 243.1016 0.98
245.0599 C17H9O2+ 1 245.0597 0.67
246.0677 C17H10O2+ 1 246.0675 0.52
247.0756 C17H11O2+ 1 247.0754 0.83
248.0468 C16H8O3+ 1 248.0468 -0.1
248.0829 C17H12O2+ 1 248.0832 -1.09
249.0547 C16H9O3+ 1 249.0546 0.36
249.0909 C17H13O2+ 1 249.091 -0.43
250.0624 C16H10O3+ 1 250.0624 -0.34
251.0703 C16H11O3+ 1 251.0703 0.24
252.0418 C15H8O4+ 1 252.0417 0.2
253.0496 C15H9O4+ 1 253.0495 0.3
253.0859 C16H13O3+ 1 253.0859 -0.04
254.0575 C15H10O4+ 1 254.0574 0.75
255.0653 C15H11O4+ 1 255.0652 0.53
257.0597 C18H9O2+ 1 257.0597 0.05
257.0809 C15H13O4+ 1 257.0808 0.37
259.0753 C18H11O2+ 1 259.0754 -0.14
259.0964 C15H15O4+ 1 259.0965 -0.41
260.0465 C17H8O3+ 1 260.0468 -1.17
261.0548 C17H9O3+ 1 261.0546 0.88
262.0626 C17H10O3+ 1 262.0624 0.51
263.0704 C17H11O3+ 1 263.0703 0.34
264.078 C17H12O3+ 1 264.0781 -0.4
265.0493 C16H9O4+ 1 265.0495 -0.74
265.086 C17H13O3+ 1 265.0859 0.15
266.0576 C16H10O4+ 1 266.0574 1.05
267.0652 C16H11O4+ 1 267.0652 0.2
268.0368 C15H8O5+ 1 268.0366 0.54
268.0723 C16H12O4+ 1 268.073 -2.65
268.1332 C17H18NO2+ 1 268.1332 0.13
269.0809 C16H13O4+ 1 269.0808 0.17
270.0525 C15H10O5+ 1 270.0523 0.72
271.06 C15H11O5+ 1 271.0601 -0.55
273.0544 C18H9O3+ 1 273.0546 -0.81
275.0702 C18H11O3+ 1 275.0703 -0.11
276.0409 C17H8O4+ 1 276.0417 -3.01
277.0496 C17H9O4+ 1 277.0495 0.41
277.0858 C18H13O3+ 1 277.0859 -0.62
278.0574 C17H10O4+ 1 278.0574 0.25
279.0652 C17H11O4+ 1 279.0652 -0.02
279.0894 C17H13NO3+ 1 279.089 1.27
280.0731 C17H12O4+ 1 280.073 0.39
280.0962 C17H14NO3+ 1 280.0968 -2.25
281.0811 C17H13O4+ 1 281.0808 0.8
281.1045 C17H15NO3+ 1 281.1046 -0.41
282.0519 C16H10O5+ 1 282.0523 -1.26
282.1122 C17H16NO3+ 1 282.1125 -0.99
283.0598 C16H11O5+ 1 283.0601 -0.99
283.0966 C17H15O4+ 1 283.0965 0.4
284.0684 C16H12O5+ 1 284.0679 1.57
285.0758 C16H13O5+ 1 285.0757 0.14
286.144 C17H20NO3+ 1 286.1438 0.91
287.0928 C16H15O5+ 2 287.0914 4.84
289.0502 C18H9O4+ 1 289.0495 2.16
290.0576 C18H10O4+ 1 290.0574 0.96
291.0652 C18H11O4+ 1 291.0652 0.09
292.0729 C18H12O4+ 1 292.073 -0.27
292.0974 C18H14NO3+ 1 292.0968 1.82
293.0808 C18H13O4+ 1 293.0808 0.02
294.0524 C17H10O5+ 1 294.0523 0.32
294.1125 C18H16NO3+ 1 294.1125 0.17
295.0602 C17H11O5+ 1 295.0601 0.51
295.0957 C18H15O4+ 1 295.0965 -2.53
296.1283 C18H18NO3+ 1 296.1281 0.61
297.0754 C17H13O5+ 1 297.0757 -1.01
298.1075 C17H16NO4+ 1 298.1074 0.35
299.0919 C17H15O5+ 1 299.0914 1.77
301.0496 C19H9O4+ 1 301.0495 0.05
303.0653 C19H11O4+ 1 303.0652 0.38
304.0361 C18H8O5+ 1 304.0366 -1.73
305.0443 C18H9O5+ 1 305.0444 -0.56
305.0805 C19H13O4+ 1 305.0808 -1
305.1047 C19H15NO3+ 1 305.1046 0.18
306.0524 C18H10O5+ 1 306.0523 0.31
307.0599 C18H11O5+ 1 307.0601 -0.62
308.0675 C18H12O5+ 1 308.0679 -1.44
308.1277 C19H18NO3+ 1 308.1281 -1.3
309.0759 C18H13O5+ 1 309.0757 0.39
311.091 C18H15O5+ 1 311.0914 -1.45
314.1384 C18H20NO4+ 1 314.1387 -0.78
315.0873 C17H15O6+ 1 315.0863 3.03
318.1124 C20H16NO3+ 1 318.1125 -0.35
319.0599 C19H11O5+ 1 319.0601 -0.72
321.0758 C19H13O5+ 1 321.0757 0.25
321.0984 C19H15NO4+ 2 321.0996 -3.55
322.0469 C18H10O6+ 1 322.0472 -0.87
324.0631 C18H12O6+ 1 324.0628 0.74
331.0595 C20H11O5+ 1 331.0601 -1.9
334.0472 C19H10O6+ 1 334.0472 0.06
336.1229 C20H18NO4+ 1 336.123 -0.34
337.0709 C19H13O6+ 1 337.0707 0.67
339.086 C19H15O6+ 1 339.0863 -0.93
347.0549 C20H11O6+ 1 347.055 -0.36
349.0702 C20H13O6+ 1 349.0707 -1.22
349.0937 C20H15NO5+ 1 349.0945 -2.1
350.0418 C19H10O7+ 1 350.0421 -0.87
352.057 C19H12O7+ 1 352.0578 -2.03
364.1179 C21H18NO5+ 1 364.1179 -0.02
367.0816 C20H15O7+ 1 367.0812 1.09
377.088 C21H15NO6+ 1 377.0894 -3.71
PK$NUM_PEAK: 357
PK$PEAK: m/z int. rel.int.
53.0022 13957.8 2
53.0386 11165.4 2
55.0179 273157.7 53
56.0495 167584.4 32
57.0335 6816.6 1
57.0573 9210.5 1
58.0651 1818115 356
65.0385 14376.6 2
67.0178 39187.9 7
68.0494 86159 16
68.9971 132889.3 26
69.0336 50861.4 9
70.0651 375122.2 73
71.0127 5451.8 1
71.0366 5439.3 1
71.0729 9558.1 1
72.0444 304787.7 59
72.0807 57661.8 11
74.06 38993.3 7
77.0383 8350.3 1
79.0178 14002.1 2
80.0495 13790 2
81.0335 71084.6 13
81.0573 6483.2 1
82.0651 108048.2 21
83.0127 173820.2 34
83.0366 10468.4 2
84.0444 511303.5 100
84.0808 109967 21
85.0284 38265.2 7
85.0522 10668.5 2
86.0601 125985.9 24
91.0542 36274.3 7
93.0335 25548.5 5
93.07 10250.2 2
94.0652 59376.6 11
95.0128 178972.6 35
96.0444 29019.7 5
96.0808 13590.1 2
97.0285 44152.8 8
97.0522 9004.9 1
98.0601 5088780 999
99.0076 99852.7 19
100.0757 253156.6 49
103.0543 13623 2
105.0698 8577.9 1
107.0127 39180.8 7
107.0492 50985.6 10
108.0444 42962.1 8
108.0808 26044.7 5
109.0284 88987.3 17
110.0601 55284.6 10
111.0077 112856.3 22
111.0441 14485.2 2
112.0756 42067.7 8
114.055 40167.5 7
115.054 44459.7 8
117.0697 91447.4 17
118.0652 7647.5 1
119.0129 8134.9 1
119.0494 25910.5 5
119.0856 13061.7 2
121.0284 137424.2 26
121.0648 117630.2 23
122.0601 35953.4 7
123.0076 104591.7 20
123.0441 10593.2 2
124.0393 188796.5 37
124.0757 32466.4 6
125.0234 52445 10
126.055 829377.5 162
127.0026 37711.8 7
127.0544 26683.6 5
128.062 23253 4
128.0705 34431.9 6
129.0697 85674.6 16
131.0491 115179.5 22
131.0857 36636.2 7
133.0283 22988.6 4
133.065 56386.9 11
134.06 12438 2
135.0076 29429.1 5
136.0758 92734.4 18
137.0233 301859.5 59
138.0553 30183.4 5
139.0263 52650.6 10
139.0388 64485.1 12
139.0541 9248 1
140.0706 25741.3 5
141.0699 36285.3 7
142.0499 23349.7 4
143.0855 13639.1 2
144.0569 24417.9 4
144.0658 8122.4 1
145.0648 824545.2 161
147.0077 28515.1 5
147.0441 77689.1 15
147.0805 267649.1 52
148.0521 8353.8 1
149.0234 80761 15
149.0597 95307.5 18
150.055 26220.6 5
151.0029 10018.9 1
151.039 27802.4 5
152.0342 93369.8 18
152.0617 10725.6 2
152.0705 46747.1 9
153.0182 124793.3 24
153.07 15569.9 3
154.0499 952614.6 187
155.0338 12443.7 2
155.049 29668.5 5
155.0604 90237.4 17
155.0853 25350.9 4
157.037 36367.8 7
157.0649 187272.9 36
157.1014 12189.1 2
158.0726 47587.2 9
159.044 71928.5 14
159.0805 195140.4 38
160.0519 98784.1 19
161.0235 41129.4 8
161.0598 79871.9 15
162.0553 14671.8 2
163.0025 73313.7 14
163.039 28331.9 5
163.0627 14344.2 2
164.0707 97767.4 19
165.0183 344162.1 67
165.07 49151.7 9
166.05 15103.8 2
166.0776 8492.5 1
166.0861 8004.1 1
167.0341 64352.6 12
167.0858 90733.6 17
168.0568 34370 6
169.0648 58883.5 11
169.1012 24708.9 4
170.0448 28085.8 5
170.0728 14992.5 2
171.0805 220173.3 43
172.0604 22731.2 4
173.0233 26529.4 5
173.0598 436464.7 85
174.0676 273015.6 53
175.0754 807030.8 158
177.0182 6381.2 1
177.0698 50889.3 9
178.0499 32019.1 6
178.0778 54300.2 10
178.9974 13343.3 2
179.0341 35825.3 7
179.0855 155555.4 30
180.0578 12510.9 2
180.0655 73610.2 14
181.0132 61620 12
181.037 12069.3 2
181.065 70151.7 13
181.1013 29289.8 5
182.0444 12337.6 2
182.0727 52041.5 10
182.0812 120804.7 23
183.0291 49261.1 9
183.0806 134263 26
185.0597 150726.2 29
185.0961 158843.2 31
186.0677 25995.4 5
187.0754 982245.2 192
189.0183 27672.9 5
189.0546 14260.6 2
189.0701 14481.2 2
190.05 31658.1 6
190.0776 14173.5 2
190.998 7051.9 1
191.0339 36187.5 7
191.0857 73257.6 14
192.0653 59726.8 11
193.0134 53240 10
193.0651 52434.3 10
193.1014 13081 2
194.0447 9063.1 1
194.0727 61504.8 12
195.0805 622395.9 122
196.0522 48357.4 9
196.0602 12489.6 2
197.0599 91996.9 18
197.0961 187262.3 36
198.0676 215847 42
199.0754 478590.8 93
200.0467 12631.3 2
201.0547 3556062.2 698
202.078 6512.5 1
203.0342 8824.8 1
203.0703 42900.1 8
203.0858 24092.6 4
204.0655 30339.4 5
205.0494 36024.9 7
205.0654 48533.3 9
206.0444 6328.1 1
206.0726 31346.4 6
207.0806 207655.8 40
208.0516 26117.2 5
208.0607 33991.2 6
209.0084 12451.2 2
209.0597 69959 13
209.0963 108246.3 21
210.0676 148413.9 29
210.0765 32138.3 6
211.0754 1006478.5 197
212.047 37246.9 7
212.0831 31298.7 6
213.0549 158869.2 31
213.091 660978.4 129
214.0626 8183.2 1
215.07 84037 16
217.0135 8191 1
217.0496 10244.7 2
217.0655 47112.6 9
218.0724 8200.9 1
219.0289 81403.9 15
219.0653 197736.6 38
219.0806 176164.6 34
220.0516 9272.8 1
221.0598 152084.3 29
221.0704 10397.6 2
221.0962 45582.2 8
222.0674 76152.7 14
222.0764 6931.9 1
223.0754 670654.1 131
224.0469 197722.8 38
224.0832 36908.2 7
225.0542 85201.4 16
225.0911 509780.9 100
226.0625 884344.9 173
227.0704 404190.8 79
229.0501 59904.3 11
229.0637 7251 1
229.0858 55991.4 10
231.0654 27565.8 5
231.0803 53206.4 10
232.0607 34701.3 6
233.0596 48805.1 9
233.0809 7499 1
234.0677 71730.2 14
235.0754 391721.1 76
236.047 59238.1 11
236.0833 27149.1 5
237.0549 89868 17
237.0911 328657.5 64
238.0625 233531.9 45
239.0703 1328977.8 260
240.0416 28122.8 5
240.0782 214201.6 42
241.086 1430456.8 280
242.0574 351965.4 69
243.0654 49273.9 9
243.1018 59905.6 11
245.0599 14277.1 2
246.0677 7383.2 1
247.0756 298105.3 58
248.0468 23112.5 4
248.0829 23250.2 4
249.0547 207810.2 40
249.0909 133285.8 26
250.0624 410411.1 80
251.0703 532643.4 104
252.0418 2261612.5 443
253.0496 51050.6 10
253.0859 630540.2 123
254.0575 202789.2 39
255.0653 237363.5 46
257.0597 11676.1 2
257.0809 175212.5 34
259.0753 45997.7 9
259.0964 10329.5 2
260.0465 27252.2 5
261.0548 55928 10
262.0626 80252.8 15
263.0704 353140.3 69
264.078 42715 8
265.0493 38349.1 7
265.086 538611.1 105
266.0576 63191.3 12
267.0652 3317289.8 651
268.0368 110508.3 21
268.0723 10136.1 1
268.1332 54225.2 10
269.0809 782924.5 153
270.0525 107304.5 21
271.06 74651.6 14
273.0544 48683 9
275.0702 293681.1 57
276.0409 51122.3 10
277.0496 34671.4 6
277.0858 149023.8 29
278.0574 654600.8 128
279.0652 329096.5 64
279.0894 24330.3 4
280.0731 91398 17
280.0962 23646.2 4
281.0811 171115.8 33
281.1045 172494.6 33
282.0519 48622.1 9
282.1122 7841.9 1
283.0598 64590.2 12
283.0966 36013.6 7
284.0684 11080.4 2
285.0758 615819.8 120
286.144 7219.2 1
287.0928 10159.6 1
289.0502 9451.7 1
290.0576 55724.7 10
291.0652 282823.7 55
292.0729 51254.8 10
292.0974 8832.5 1
293.0808 1052085.5 206
294.0524 101666.6 19
294.1125 53162.2 10
295.0602 43935.7 8
295.0957 12127.9 2
296.1283 101484.4 19
297.0754 45773.4 8
298.1075 32837.5 6
299.0919 44123.8 8
301.0496 8997.2 1
303.0653 325781.6 63
304.0361 28225.2 5
305.0443 24561.1 4
305.0805 12058.8 2
305.1047 33105.2 6
306.0524 781693.5 153
307.0599 31768.3 6
308.0675 33120.1 6
308.1277 25473.2 5
309.0759 63984 12
311.091 46667.6 9
314.1384 14081.4 2
315.0873 8174.6 1
318.1124 14926.2 2
319.0599 161093.2 31
321.0758 882446.6 173
321.0984 70371.2 13
322.0469 66856.5 13
324.0631 7546.3 1
331.0595 32561.3 6
334.0472 739112.1 145
336.1229 29104.6 5
337.0709 102303.3 20
339.086 87324.1 17
347.0549 32448.8 6
349.0702 137589.5 27
349.0937 30223.6 5
350.0418 31211.4 6
352.057 35504.8 6
364.1179 11819.1 2
367.0816 94773.4 18
377.088 9052.6 1
//
