ACCESSION: MSBNK-LCSB-LU016205
RECORD_TITLE: Bispyribac; 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 162
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8981
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8979
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Bispyribac
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H18N4O8
CH$EXACT_MASS: 430.1125
CH$SMILES: COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1
CH$IUPAC: InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)
CH$LINK: CAS
125401-92-5
CH$LINK: CHEBI
3129
CH$LINK: KEGG
C10915
CH$LINK: PUBCHEM
CID:443031
CH$LINK: INCHIKEY
RYVIXQCRCQLFCM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
391332
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 17.331 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 431.1197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10597096.25
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: splash10-014l-5910000000-9dd3ae2d4790ba111144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.24
53.0386 C4H5+ 1 53.0386 1.3
53.9975 C2NO+ 1 53.9974 1.18
54.0338 C3H4N+ 1 54.0338 0.03
55.0179 C3H3O+ 1 55.0178 0.31
55.0292 C2H3N2+ 1 55.0291 2.89
55.0417 C3H5N+ 1 55.0417 1.8
56.0131 C2H2NO+ 1 56.0131 0.4
57.0447 C2H5N2+ 1 57.0447 -1
58.0287 C2H4NO+ 1 58.0287 -0.24
62.0151 C5H2+ 1 62.0151 0.43
63.0229 C5H3+ 1 63.0229 -0.67
65.0385 C5H5+ 1 65.0386 -0.53
66.0336 C4H4N+ 1 66.0338 -2.91
66.0463 C5H6+ 1 66.0464 -1.45
67.0052 C3HNO+ 1 67.0053 -0.23
67.0418 C4H5N+ 1 67.0417 2.95
68.013 C3H2NO+ 1 68.0131 -1.11
68.0492 C4H6N+ 1 68.0495 -3.59
68.997 C3HO2+ 1 68.9971 -1.11
69.9923 C2NO2+ 1 69.9924 -1.26
71.0603 C3H7N2+ 1 71.0604 -1.31
72.0443 C3H6NO+ 1 72.0444 -1.51
75.0229 C6H3+ 1 75.0229 -0.93
77.0385 C6H5+ 1 77.0386 -0.83
78.0464 C6H6+ 1 78.0464 -0.61
79.0177 C5H3O+ 2 79.0178 -2.17
79.029 C4H3N2+ 1 79.0291 -0.57
79.0543 C6H7+ 1 79.0542 0.33
80.013 C4H2NO+ 1 80.0131 -1.06
80.0367 C4H4N2+ 1 80.0369 -1.99
80.0493 C5H6N+ 1 80.0495 -1.74
81.0334 C5H5O+ 1 81.0335 -0.93
81.0447 C4H5N2+ 1 81.0447 -0.68
82.0287 C4H4NO+ 1 82.0287 -0.9
83.0127 C4H3O2+ 1 83.0128 -0.39
83.0239 C3H3N2O+ 1 83.024 -0.8
84.0444 C4H6NO+ 1 84.0444 -0.21
89.0385 C7H5+ 1 89.0386 -0.65
90.0338 C6H4N+ 1 90.0338 -0.25
90.0464 C7H6+ 1 90.0464 -0.19
91.0178 C6H3O+ 2 91.0178 -0.32
92.0255 C6H4O+ 2 92.0257 -1.85
92.0495 C6H6N+ 1 92.0495 0.74
93.0083 C4HN2O+ 1 93.0083 -0.1
93.0334 C6H5O+ 2 93.0335 -1.31
93.9923 C4NO2+ 1 93.9924 -0.5
95.0492 C6H7O+ 2 95.0491 0.13
95.0602 C5H7N2+ 1 95.0604 -1.74
96.0079 C4H2NO2+ 2 96.008 -0.76
96.0444 C5H6NO+ 2 96.0444 -0.21
100.0392 C4H6NO2+ 2 100.0393 -0.67
102.0338 C7H4N+ 1 102.0338 -0.69
102.0463 C8H6+ 1 102.0464 -1.47
103.0417 C7H5N+ 1 103.0417 0.69
103.0542 C8H7+ 1 103.0542 -0.67
104.0493 C7H6N+ 1 104.0495 -1.55
105.0335 C7H5O+ 2 105.0335 -0.21
105.0448 C6H5N2+ 1 105.0447 0.86
105.0572 C7H7N+ 1 105.0573 -0.84
106.0287 C6H4NO+ 2 106.0287 -0.78
106.0651 C7H8N+ 1 106.0651 0.14
107.0127 C6H3O2+ 2 107.0128 -0.68
107.0239 C5H3N2O+ 1 107.024 -0.5
108.0205 C6H4O2+ 2 108.0206 -0.57
108.0442 C6H6NO+ 2 108.0444 -1.4
109.0283 C6H5O2+ 2 109.0284 -1.15
109.0396 C5H5N2O+ 1 109.0396 -0.48
110.0237 C5H4NO2+ 2 110.0237 -0.04
110.0599 C6H8NO+ 2 110.06 -1.23
111.044 C6H7O2+ 2 111.0441 -0.09
112.0392 C5H6NO2+ 2 112.0393 -0.51
114.0338 C8H4N+ 1 114.0338 -0.12
114.0548 C5H8NO2+ 2 114.055 -1.69
115.0419 C8H5N+ 1 115.0417 1.77
115.0542 C9H7+ 1 115.0542 -0.04
116.0342 C4H6NO3+ 2 116.0342 -0.2
116.0495 C8H6N+ 1 116.0495 -0.05
117.0209 C7H3NO+ 2 117.0209 -0.52
117.0572 C8H7N+ 1 117.0573 -0.73
118.0287 C7H4NO+ 2 118.0287 -0.42
118.0416 C8H6O+ 2 118.0413 2.14
118.0526 C7H6N2+ 1 118.0525 0.18
118.0652 C8H8N+ 1 118.0651 0.87
119.0127 C7H3O2+ 2 119.0128 -0.33
120.0208 C7H4O2+ 2 120.0206 1.48
120.0446 C7H6NO+ 2 120.0444 1.37
121.0285 C7H5O2+ 2 121.0284 0.37
121.0395 C6H5N2O+ 1 121.0396 -1.36
122.0362 C7H6O2+ 2 122.0362 -0.35
124.0395 C6H6NO2+ 2 124.0393 1.21
125.0345 C5H5N2O2+ 1 125.0346 -0.39
126.0185 C5H4NO3+ 2 126.0186 -0.62
127.0416 C9H5N+ 1 127.0417 -0.68
127.0502 C5H7N2O2+ 1 127.0502 -0.33
128.0368 C8H4N2+ 1 128.0369 -0.8
128.0495 C9H6N+ 1 128.0495 0.01
129.0448 C8H5N2+ 1 129.0447 0.29
129.0572 C9H7N+ 1 129.0573 -0.79
130.0286 C8H4NO+ 2 130.0287 -0.93
130.0398 C7H4N3+ 2 130.04 -1.3
130.0526 C8H6N2+ 1 130.0525 0.2
130.065 C9H8N+ 1 130.0651 -0.64
131.0362 C8H5NO+ 2 131.0366 -2.64
131.0604 C8H7N2+ 1 131.0604 -0.12
132.0443 C8H6NO+ 2 132.0444 -0.98
133.0158 C7H3NO2+ 2 133.0158 -0.07
133.0522 C8H7NO+ 2 133.0522 -0.02
134.0599 C8H8NO+ 2 134.06 -1.25
135.0314 C7H5NO2+ 2 135.0315 -0.59
135.0441 C8H7O2+ 2 135.0441 -0.04
136.0395 C7H6NO2+ 2 136.0393 1.46
137.0233 C7H5O3+ 2 137.0233 -0.04
139.0502 C6H7N2O2+ 1 139.0502 -0.35
140.0338 C6H6NO3+ 2 140.0342 -2.68
140.0494 C10H6N+ 1 140.0495 -0.27
141.0446 C9H5N2+ 1 141.0447 -0.98
142.0287 C9H4NO+ 2 142.0287 0.05
142.0373 C5H6N2O3+ 1 142.0373 -0.01
142.0526 C9H6N2+ 1 142.0525 0.66
142.0651 C10H8N+ 1 142.0651 -0.44
143.0365 C9H5NO+ 2 143.0366 -0.68
143.0603 C9H7N2+ 1 143.0604 -0.5
144.0319 C8H4N2O+ 1 144.0318 0.53
144.0443 C9H6NO+ 2 144.0444 -0.86
145.0396 C8H5N2O+ 1 145.0396 -0.5
145.052 C9H7NO+ 2 145.0522 -1.36
145.0759 C9H9N2+ 1 145.076 -0.88
146.0235 C8H4NO2+ 2 146.0237 -1.17
146.0476 C8H6N2O+ 1 146.0475 0.98
146.0599 C9H8NO+ 2 146.06 -1.02
147.0551 C8H7N2O+ 1 147.0553 -1.29
148.0392 C8H6NO2+ 2 148.0393 -0.81
148.063 C8H8N2O+ 1 148.0631 -0.95
149.0469 C8H7NO2+ 2 149.0471 -1.5
150.0308 C8H6O3+ 2 150.0311 -2.34
150.0545 C8H8NO2+ 3 150.055 -2.99
151.0393 C8H7O3+ 2 151.039 1.94
153.0446 C10H5N2+ 1 153.0447 -0.58
154.0267 C7H6O4+ 4 154.0261 4
154.0397 C9H4N3+ 2 154.04 -1.92
154.0525 C10H6N2+ 1 154.0525 -0.36
155.0239 C9H3N2O+ 1 155.024 -0.28
155.0602 C10H7N2+ 1 155.0604 -1.12
156.0321 C9H4N2O+ 1 156.0318 1.8
156.0444 C10H6NO+ 2 156.0444 -0.18
156.0681 C10H8N2+ 1 156.0682 -0.51
157.0398 C9H5N2O+ 1 157.0396 0.83
157.0525 C10H7NO+ 2 157.0522 1.98
157.0607 C6H9N2O3+ 1 157.0608 -0.69
158.0237 C9H4NO2+ 2 158.0237 0.31
158.0476 C9H6N2O+ 1 158.0475 0.75
158.0598 C10H8NO+ 2 158.06 -1.77
159.0315 C9H5NO2+ 2 159.0315 0.23
159.0553 C9H7N2O+ 1 159.0553 0.01
160.027 C8H4N2O2+ 1 160.0267 1.51
160.0393 C9H6NO2+ 2 160.0393 -0.03
160.0628 C9H8N2O+ 2 160.0631 -2.07
160.0753 C10H10NO+ 3 160.0757 -2.37
161.0469 C9H7NO2+ 3 161.0471 -1.72
161.0709 C9H9N2O+ 1 161.0709 -0.23
162.0185 C8H4NO3+ 2 162.0186 -0.22
162.0548 C9H8NO2+ 2 162.055 -0.93
165.0444 C11H5N2+ 2 165.0447 -1.97
165.0542 C9H9O3+ 2 165.0546 -2.39
166.0519 C11H6N2+ 2 166.0525 -3.95
167.0476 C10H5N3+ 3 167.0478 -1.25
167.0604 C11H7N2+ 1 167.0604 -0.08
168.0328 C10H4N2O+ 1 168.0318 5.9
168.0419 C8H8O4+ 4 168.0417 1.04
168.0553 C10H6N3+ 3 168.0556 -2.13
168.068 C11H8N2+ 2 168.0682 -0.96
169.0394 C10H5N2O+ 2 169.0396 -1.16
169.0628 C10H7N3+ 3 169.0634 -3.63
169.0758 C11H9N2+ 2 169.076 -1.12
170.0237 C10H4NO2+ 2 170.0237 0.34
170.0346 C9H4N3O+ 3 170.0349 -1.56
170.0474 C10H6N2O+ 1 170.0475 -0.5
171.0552 C10H7N2O+ 1 171.0553 -0.39
171.0763 C7H11N2O3+ 2 171.0764 -0.81
172.0393 C10H6NO2+ 2 172.0393 -0.16
172.0495 C6H8N2O4+ 3 172.0479 9.64
172.0629 C10H8N2O+ 2 172.0631 -0.99
173.0345 C9H5N2O2+ 1 173.0346 -0.39
173.0472 C10H7NO2+ 2 173.0471 0.3
173.0708 C10H9N2O+ 2 173.0709 -0.7
174.0423 C9H6N2O2+ 2 174.0424 -0.72
174.0549 C10H8NO2+ 2 174.055 -0.12
175.0502 C9H7N2O2+ 1 175.0502 -0.08
176.0341 C9H6NO3+ 3 176.0342 -0.64
176.0707 C10H10NO2+ 2 176.0706 0.53
177.0417 C9H7NO3+ 3 177.042 -1.74
178.0398 C11H4N3+ 3 178.04 -0.98
179.0213 C8H5NO4+ 3 179.0213 -0.18
179.0474 C11H5N3+ 3 179.0478 -2.06
179.0602 C12H7N2+ 3 179.0604 -1.22
180.0555 C11H6N3+ 3 180.0556 -0.59
181.0393 C11H5N2O+ 2 181.0396 -1.72
181.0506 C10H5N4+ 4 181.0509 -1.48
181.0634 C11H7N3+ 3 181.0634 -0.06
182.0348 C10H4N3O+ 3 182.0349 -0.25
182.0482 C11H6N2O+ 1 182.0475 4.09
182.0713 C11H8N3+ 3 182.0713 0.21
183.0553 C11H7N2O+ 2 183.0553 0.25
184.0268 C10H4N2O2+ 1 184.0267 0.57
184.0503 C10H6N3O+ 3 184.0505 -1.2
184.0633 C11H8N2O+ 1 184.0631 0.77
185.0346 C10H5N2O2+ 2 185.0346 0.17
185.0585 C10H7N3O+ 2 185.0584 0.63
185.0707 C11H9N2O+ 2 185.0709 -1.36
185.0917 C8H13N2O3+ 2 185.0921 -2
186.0186 C10H4NO3+ 4 186.0186 -0.02
186.0422 C10H6N2O2+ 2 186.0424 -1.12
186.0548 C11H8NO2+ 3 186.055 -0.81
186.0661 C10H8N3O+ 3 186.0662 -0.74
187.0501 C10H7N2O2+ 2 187.0502 -0.69
188.0578 C10H8N2O2+ 2 188.058 -0.99
188.0704 C11H10NO2+ 3 188.0706 -1.25
189.0421 C10H7NO3+ 4 189.042 0.2
189.0663 C10H9N2O2+ 1 189.0659 2.51
190.0403 C12H4N3+ 3 190.04 1.87
190.0498 C10H8NO3+ 4 190.0499 -0.26
192.0557 C12H6N3+ 3 192.0556 0.62
193.0509 C11H5N4+ 4 193.0509 0.34
193.0635 C12H7N3+ 3 193.0634 0.09
194.0347 C11H4N3O+ 3 194.0349 -1.02
194.0458 C9H8NO4+ 3 194.0448 5.15
194.0711 C12H8N3+ 3 194.0713 -0.75
195.0428 C11H5N3O+ 3 195.0427 0.49
195.055 C12H7N2O+ 3 195.0553 -1.56
196.0505 C11H6N3O+ 3 196.0505 -0.03
197.0348 C11H5N2O2+ 2 197.0346 1.18
197.0706 C12H9N2O+ 3 197.0709 -1.88
198.0422 C11H6N2O2+ 2 198.0424 -0.88
198.066 C11H8N3O+ 3 198.0662 -1.14
199.0501 C11H7N2O2+ 2 199.0502 -0.55
200.0242 C13H2N3+ 3 200.0243 -0.83
200.0341 C11H6NO3+ 4 200.0342 -0.64
200.058 C11H8N2O2+ 2 200.058 0.02
200.0814 C11H10N3O+ 3 200.0818 -2.3
201.0295 C7H7NO6+ 3 201.0268 13.27
201.0656 C11H9N2O2+ 2 201.0659 -1.17
202.0501 C11H8NO3+ 4 202.0499 0.93
202.0605 C10H8N3O2+ 3 202.0611 -3.17
204.0652 C11H10NO3+ 4 204.0655 -1.5
205.0511 C12H5N4+ 5 205.0509 1.34
206.035 C12H4N3O+ 3 206.0349 0.51
208.0503 C12H6N3O+ 3 208.0505 -0.91
209.0581 C12H7N3O+ 3 209.0584 -1.17
210.0423 C12H6N2O2+ 2 210.0424 -0.6
210.066 C12H8N3O+ 3 210.0662 -0.99
211.0135 C11H3N2O3+ 3 211.0138 -1.69
211.0376 C11H5N3O2+ 3 211.0376 -0.27
211.05 C12H7N2O2+ 2 211.0502 -0.86
212.0453 C11H6N3O2+ 3 212.0455 -0.89
212.0567 C9H10NO5+ 3 212.0553 6.27
212.0817 C12H10N3O+ 3 212.0818 -0.86
213.0297 C11H5N2O3+ 3 213.0295 0.96
213.0538 C11H7N3O2+ 2 213.0533 2.58
213.0657 C12H9N2O2+ 2 213.0659 -0.51
214.0371 C11H6N2O3+ 3 214.0373 -1.01
214.0611 C11H8N3O2+ 3 214.0611 0.03
215.0451 C11H7N2O3+ 3 215.0451 -0.06
216.0531 C11H8N2O3+ 3 216.0529 0.81
217.0606 C11H9N2O3+ 3 217.0608 -0.92
218.0448 C11H8NO4+ 4 218.0448 -0.1
219.0402 C10H7N2O4+ 3 219.04 0.85
220.05 C13H6N3O+ 3 220.0505 -2.44
222.066 C13H8N3O+ 3 222.0662 -0.99
223.0495 C13H7N2O2+ 3 223.0502 -3.19
224.0453 C12H6N3O2+ 3 224.0455 -0.55
224.0813 C13H10N3O+ 3 224.0818 -2.36
225.0533 C12H7N3O2+ 3 225.0533 0.29
225.0652 C13H9N2O2+ 2 225.0659 -2.71
226.0607 C12H8N3O2+ 3 226.0611 -1.58
227.0446 C12H7N2O3+ 3 227.0451 -2.4
228.076 C12H10N3O2+ 3 228.0768 -3.13
229.0609 C12H9N2O3+ 3 229.0608 0.73
230.0448 C12H8NO4+ 4 230.0448 0.05
231.0404 C11H7N2O4+ 3 231.04 1.54
231.0761 C12H11N2O3+ 3 231.0764 -1.27
232.048 C11H8N2O4+ 3 232.0479 0.44
234.0531 C13H6N4O+ 4 234.0536 -2.29
235.0377 C13H5N3O2+ 3 235.0376 0.43
236.045 C13H6N3O2+ 3 236.0455 -2.07
237.0293 C13H5N2O3+ 3 237.0295 -0.92
237.053 C13H7N3O2+ 3 237.0533 -1.2
238.0376 C13H6N2O3+ 3 238.0373 1.35
238.0609 C13H8N3O2+ 3 238.0611 -0.79
239.0452 C13H7N2O3+ 3 239.0451 0.22
239.0679 C13H9N3O2+ 3 239.0689 -4.4
240.0402 C12H6N3O3+ 4 240.0404 -0.7
240.0531 C13H8N2O3+ 3 240.0529 0.81
240.0766 C13H10N3O2+ 3 240.0768 -0.61
241.0478 C12H7N3O3+ 4 241.0482 -1.82
241.0605 C13H9N2O3+ 3 241.0608 -1.13
242.032 C12H6N2O4+ 3 242.0322 -0.76
242.0566 C12H8N3O3+ 5 242.056 2.5
243.0398 C12H7N2O4+ 3 243.04 -0.98
245.0565 C12H9N2O4+ 4 245.0557 3.18
250.0481 C13H6N4O2+ 4 250.0485 -1.6
250.0612 C14H8N3O2+ 3 250.0611 0.22
251.0322 C13H5N3O3+ 4 251.0325 -1.19
252.0399 C13H6N3O3+ 4 252.0404 -1.77
252.077 C14H10N3O2+ 4 252.0768 0.98
253.0479 C13H7N3O3+ 4 253.0482 -1.02
253.0606 C14H9N2O3+ 3 253.0608 -0.49
254.0558 C13H8N3O3+ 4 254.056 -0.82
256.0715 C13H10N3O3+ 4 256.0717 -0.59
257.0554 C13H9N2O4+ 4 257.0557 -0.97
259.0713 C13H11N2O4+ 3 259.0713 -0.1
261.0508 C12H9N2O5+ 4 261.0506 0.79
263.0563 C14H7N4O2+ 4 263.0564 -0.07
264.0405 C14H6N3O3+ 5 264.0404 0.49
265.0479 C14H7N3O3+ 4 265.0482 -0.94
266.0562 C14H8N3O3+ 5 266.056 0.63
267.0393 C14H7N2O4+ 4 267.04 -2.7
268.0718 C14H10N3O3+ 5 268.0717 0.66
269.0794 C14H11N3O3+ 4 269.0795 -0.51
275.0661 C13H11N2O5+ 4 275.0662 -0.46
280.0714 C15H10N3O3+ 4 280.0717 -1.02
281.0552 C15H9N2O4+ 4 281.0557 -1.8
282.0504 C14H8N3O4+ 4 282.0509 -1.71
283.0584 C14H9N3O4+ 4 283.0588 -1.42
284.0425 C14H8N2O5+ 4 284.0428 -1.11
284.0657 C14H10N3O4+ 4 284.0666 -2.96
285.0505 C14H9N2O5+ 5 285.0506 -0.18
294.051 C15H8N3O4+ 4 294.0509 0.09
296.0667 C15H10N3O4+ 4 296.0666 0.33
299.0654 C15H11N2O5+ 4 299.0662 -2.82
324.0609 C16H10N3O5+ 4 324.0615 -1.93
PK$NUM_PEAK: 331
PK$PEAK: m/z int. rel.int.
53.0022 13956.5 6
53.0386 11706.7 5
53.9975 2950.2 1
54.0338 16646.4 8
55.0179 18310 9
55.0292 4196.3 2
55.0417 4540.5 2
56.0131 16270.5 8
57.0447 13407 6
58.0287 16264 8
62.0151 9207.2 4
63.0229 111088.1 55
65.0385 43364.8 21
66.0336 2441.7 1
66.0463 3783.2 1
67.0052 19736.9 9
67.0418 2779.1 1
68.013 56603.9 28
68.0492 4336.5 2
68.997 186493.2 92
69.9923 137965.5 68
71.0603 331043 164
72.0443 89733.6 44
75.0229 31142.8 15
77.0385 7582.9 3
78.0464 4545.6 2
79.0177 3948.5 1
79.029 16167.3 8
79.0543 12299.4 6
80.013 3868.5 1
80.0367 5443.6 2
80.0493 4987.4 2
81.0334 19051.8 9
81.0447 35454.1 17
82.0287 107860.2 53
83.0127 39704.1 19
83.0239 472699.8 235
84.0444 7246.1 3
89.0385 35666.4 17
90.0338 32528.4 16
90.0464 3020.7 1
91.0178 1110094.4 552
92.0255 14728 7
92.0495 9258.9 4
93.0083 86303.8 42
93.0334 9155.7 4
93.9923 3477 1
95.0492 53705.4 26
95.0602 4784.7 2
96.0079 3331.6 1
96.0444 5536.6 2
100.0392 61262.6 30
102.0338 4496 2
102.0463 6050.2 3
103.0417 8070.4 4
103.0542 15770.3 7
104.0493 29583.2 14
105.0335 7548 3
105.0448 13861.4 6
105.0572 7096.1 3
106.0287 9274.5 4
106.0651 7003.4 3
107.0127 30841 15
107.0239 132613.6 65
108.0205 7597.8 3
108.0442 31312.1 15
109.0283 3161 1
109.0396 52266.3 26
110.0237 9937 4
110.0599 3292.8 1
111.044 10058.1 5
112.0392 10357.6 5
114.0338 60012.4 29
114.0548 13003.7 6
115.0419 12854.8 6
115.0542 9683.2 4
116.0342 10850.4 5
116.0495 67022.2 33
117.0209 5592.2 2
117.0572 35028.1 17
118.0287 7847.8 3
118.0416 5136.6 2
118.0526 4824.1 2
118.0652 11356.2 5
119.0127 2007381.9 999
120.0208 2887.4 1
120.0446 16383.3 8
121.0285 8997.1 4
121.0395 3495 1
122.0362 38094.5 18
124.0395 5256.7 2
125.0345 109319.6 54
126.0185 71435.7 35
127.0416 7396.1 3
127.0502 12195.7 6
128.0368 9687.6 4
128.0495 51817 25
129.0448 28008.3 13
129.0572 25107.1 12
130.0286 17510.3 8
130.0398 6570.4 3
130.0526 10772.9 5
130.065 25923.6 12
131.0362 3040.7 1
131.0604 15747.5 7
132.0443 54855.9 27
133.0158 9369.5 4
133.0522 16077.1 8
134.0599 29141.1 14
135.0314 7238.9 3
135.0441 4695.1 2
136.0395 3617.9 1
137.0233 63247.6 31
139.0502 457219 227
140.0338 20976.3 10
140.0494 6962.2 3
141.0446 34315.5 17
142.0287 9992.6 4
142.0373 7152.3 3
142.0526 30433.6 15
142.0651 4870.9 2
143.0365 21897.7 10
143.0603 31324.9 15
144.0319 7830.3 3
144.0443 58757 29
145.0396 13227.4 6
145.052 24877.2 12
145.0759 3775 1
146.0235 10598.9 5
146.0476 8330.4 4
146.0599 36818.9 18
147.0551 16254.8 8
148.0392 10238 5
148.063 6479.1 3
149.0469 5837.5 2
150.0308 5980.3 2
150.0545 3701.2 1
151.0393 4271.9 2
153.0446 68808.4 34
154.0267 11307.5 5
154.0397 16167.1 8
154.0525 10270.8 5
155.0239 13114.2 6
155.0602 37084 18
156.0321 15745.9 7
156.0444 21911.6 10
156.0681 8642 4
157.0398 15731.6 7
157.0525 14027.7 6
157.0607 155809.4 77
158.0237 4937.4 2
158.0476 24842 12
158.0598 18030.7 8
159.0315 7877.8 3
159.0553 43171.9 21
160.027 8681.4 4
160.0393 12331.9 6
160.0628 3787.6 1
160.0753 3266.5 1
161.0469 13971.2 6
161.0709 8997.7 4
162.0185 19418.3 9
162.0548 23295.8 11
165.0444 10385.5 5
165.0542 3683.5 1
166.0519 4114 2
167.0476 6457.9 3
167.0604 9464.1 4
168.0328 4454.2 2
168.0419 13934.1 6
168.0553 6052.9 3
168.068 7156.7 3
169.0394 18978.8 9
169.0628 3280.3 1
169.0758 6484.3 3
170.0237 13642.4 6
170.0346 3555.1 1
170.0474 27286.3 13
171.0552 75052.3 37
171.0763 140185.3 69
172.0393 17594.4 8
172.0495 2898 1
172.0629 5094.8 2
173.0345 13690.6 6
173.0472 5269.3 2
173.0708 11900.4 5
174.0423 15706.4 7
174.0549 22241.6 11
175.0502 13199.9 6
176.0341 15592.9 7
176.0707 9691.3 4
177.0417 6007.6 2
178.0398 5862.8 2
179.0213 10481.8 5
179.0474 6794 3
179.0602 4081.5 2
180.0555 23355 11
181.0393 9793.2 4
181.0506 2964.4 1
181.0634 6076.2 3
182.0348 3797.4 1
182.0482 6769.5 3
182.0713 3794.5 1
183.0553 13995.9 6
184.0268 17999.4 8
184.0503 8062.9 4
184.0633 10668.5 5
185.0346 9899 4
185.0585 6346.2 3
185.0707 24444.5 12
185.0917 3506.9 1
186.0186 5446.2 2
186.0422 21665.5 10
186.0548 14150 7
186.0661 5537.2 2
187.0501 39316.9 19
188.0578 10682.8 5
188.0704 4717.7 2
189.0421 11169.1 5
189.0663 6238.4 3
190.0403 4568.3 2
190.0498 10676.5 5
192.0557 8433.4 4
193.0509 4125.9 2
193.0635 4115.8 2
194.0347 5367.5 2
194.0458 4411 2
194.0711 7390.2 3
195.0428 10886.8 5
195.055 12664.2 6
196.0505 22779.1 11
197.0348 13578.5 6
197.0706 5932.8 2
198.0422 15652.4 7
198.066 7227.5 3
199.0501 61370 30
200.0242 4457.8 2
200.0341 26651.8 13
200.058 7184.1 3
200.0814 6956.7 3
201.0295 3671.8 1
201.0656 21162.3 10
202.0501 7759.2 3
202.0605 3057.2 1
204.0652 3543.8 1
205.0511 3556.5 1
206.035 7409.7 3
208.0503 8081.2 4
209.0581 14701.6 7
210.0423 9314.6 4
210.066 15721.3 7
211.0135 8253.1 4
211.0376 11745.9 5
211.05 20463.4 10
212.0453 16912.5 8
212.0567 5383.7 2
212.0817 5852.7 2
213.0297 7551.1 3
213.0538 5676.5 2
213.0657 8328.7 4
214.0371 4995.9 2
214.0611 7631.2 3
215.0451 51941.6 25
216.0531 6425.3 3
217.0606 27732.8 13
218.0448 6832.7 3
219.0402 5653.8 2
220.05 7350.4 3
222.066 8562 4
223.0495 4869 2
224.0453 11484 5
224.0813 6917.5 3
225.0533 9583.1 4
225.0652 7627 3
226.0607 12612.1 6
227.0446 17406.8 8
228.076 7904.1 3
229.0609 24280.7 12
230.0448 3265.9 1
231.0404 3828.7 1
231.0761 3820 1
232.048 6034.8 3
234.0531 5569.2 2
235.0377 4000.3 1
236.045 12185.4 6
237.0293 10861.5 5
237.053 12343.3 6
238.0376 2845 1
238.0609 7445.6 3
239.0452 19510.2 9
239.0679 5257.7 2
240.0402 6617.3 3
240.0531 9359.9 4
240.0766 5911.8 2
241.0478 10861.6 5
241.0605 6102.6 3
242.032 5184.1 2
242.0566 4376.4 2
243.0398 34555 17
245.0565 2795.8 1
250.0481 4643.2 2
250.0612 6006 2
251.0322 9522.9 4
252.0399 4553.2 2
252.077 9710.7 4
253.0479 3206.7 1
253.0606 27417.5 13
254.0558 9588.1 4
256.0715 5609.5 2
257.0554 8335.9 4
259.0713 3401.8 1
261.0508 23579.1 11
263.0563 3085 1
264.0405 13349.1 6
265.0479 10642.3 5
266.0562 10356.4 5
267.0393 28198.5 14
268.0718 5713.2 2
269.0794 3492.4 1
275.0661 4511.5 2
280.0714 11952.8 5
281.0552 6377.8 3
282.0504 3151.2 1
283.0584 5458.4 2
284.0425 4591.4 2
284.0657 5345.4 2
285.0505 23186.5 11
294.051 6650 3
296.0667 6361.6 3
299.0654 4120.9 2
324.0609 9592.6 4
//
