ACCESSION: MSBNK-LCSB-LU016204
RECORD_TITLE: Bispyribac; LC-ESI-QFT; MS2; CE: 60; 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 9005
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9003
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 11603677.71875
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: splash10-014i-2930000000-bcf1f4f1fb3001420878
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.02
54.0339 C3H4N+ 1 54.0338 1.72
55.0179 C3H3O+ 1 55.0178 1.84
55.0416 C3H5N+ 1 55.0417 -0.21
56.0131 C2H2NO+ 1 56.0131 0.88
58.0288 C2H4NO+ 1 58.0287 1.4
63.0229 C5H3+ 1 63.0229 -0.49
65.0386 C5H5+ 1 65.0386 -0.18
67.0053 C3HNO+ 1 67.0053 0.11
68.0131 C3H2NO+ 1 68.0131 -0.22
68.9971 C3HO2+ 1 68.9971 -0.67
69.9923 C2NO2+ 1 69.9924 -0.5
71.0603 C3H7N2+ 1 71.0604 -0.35
72.0444 C3H6NO+ 1 72.0444 -0.35
75.0229 C6H3+ 1 75.0229 -0.53
79.0291 C4H3N2+ 1 79.0291 0.69
79.0543 C6H7+ 1 79.0542 0.91
80.0367 C4H4N2+ 1 80.0369 -3.04
80.0495 C5H6N+ 1 80.0495 0.45
81.0336 C5H5O+ 1 81.0335 0.77
81.0447 C4H5N2+ 1 81.0447 0.07
82.0288 C4H4NO+ 1 82.0287 0.4
83.0128 C4H3O2+ 1 83.0128 0.89
83.024 C3H3N2O+ 1 83.024 0.12
84.0443 C4H6NO+ 1 84.0444 -0.75
89.0386 C7H5+ 1 89.0386 0.12
90.0338 C6H4N+ 1 90.0338 -0.33
91.0179 C6H3O+ 1 91.0178 0.44
92.0497 C6H6N+ 1 92.0495 2.31
93.0083 C4HN2O+ 1 93.0083 -0.27
93.0335 C6H5O+ 2 93.0335 0.16
95.0493 C6H7O+ 1 95.0491 1.82
95.0604 C5H7N2+ 1 95.0604 0.34
96.0445 C5H6NO+ 1 96.0444 1.14
100.0393 C4H6NO2+ 2 100.0393 0.4
103.0419 C7H5N+ 1 103.0417 2.46
103.0543 C8H7+ 1 103.0542 0.44
104.0495 C7H6N+ 1 104.0495 0.5
105.0573 C7H7N+ 1 105.0573 0.47
106.0289 C6H4NO+ 2 106.0287 1.59
107.024 C5H3N2O+ 1 107.024 0.5
108.0445 C6H6NO+ 2 108.0444 0.65
109.0397 C5H5N2O+ 1 109.0396 0.5
110.0239 C5H4NO2+ 2 110.0237 1.97
112.0392 C5H6NO2+ 2 112.0393 -0.85
114.034 C8H4N+ 1 114.0338 1.35
114.055 C5H8NO2+ 2 114.055 0.65
115.0544 C9H7+ 1 115.0542 1.08
116.0342 C4H6NO3+ 2 116.0342 0.19
116.0495 C8H6N+ 1 116.0495 0.35
117.0574 C8H7N+ 1 117.0573 0.51
118.029 C7H4NO+ 2 118.0287 2.17
118.0653 C8H8N+ 1 118.0651 1.38
119.0128 C7H3O2+ 2 119.0128 0.5
120.0443 C7H6NO+ 2 120.0444 -1.04
121.0285 C7H5O2+ 2 121.0284 0.75
122.0362 C7H6O2+ 2 122.0362 -0.1
124.0397 C6H6NO2+ 2 124.0393 2.87
125.0346 C5H5N2O2+ 1 125.0346 0.22
126.0186 C5H4NO3+ 2 126.0186 0.35
126.055 C6H8NO2+ 2 126.055 0.53
127.0502 C5H7N2O2+ 1 127.0502 0.03
128.0375 C8H4N2+ 1 128.0369 4.68
128.0496 C9H6N+ 1 128.0495 0.96
129.0447 C8H5N2+ 1 129.0447 0.18
129.0573 C9H7N+ 1 129.0573 0.04
130.0289 C8H4NO+ 2 130.0287 1.18
130.0525 C8H6N2+ 1 130.0525 -0.27
130.0653 C9H8N+ 1 130.0651 1
131.0606 C8H7N2+ 1 131.0604 1.97
132.0444 C8H6NO+ 2 132.0444 0.18
133.0522 C8H7NO+ 2 133.0522 -0.48
134.0599 C8H8NO+ 2 134.06 -1.02
135.0316 C7H5NO2+ 2 135.0315 1.22
135.0553 C7H7N2O+ 1 135.0553 0.39
136.0394 C7H6NO2+ 2 136.0393 0.79
137.0234 C7H5O3+ 2 137.0233 0.51
139.0503 C6H7N2O2+ 1 139.0502 0.42
140.0342 C6H6NO3+ 2 140.0342 0.04
140.0493 C10H6N+ 1 140.0495 -1.03
141.0446 C9H5N2+ 1 141.0447 -0.77
142.029 C9H4NO+ 2 142.0287 1.56
142.0379 C5H6N2O3+ 2 142.0373 3.97
142.0527 C9H6N2+ 1 142.0525 1.19
142.0648 C10H8N+ 1 142.0651 -1.94
143.0369 C9H5NO+ 2 143.0366 2.1
143.0604 C9H7N2+ 1 143.0604 -0.08
144.0445 C9H6NO+ 2 144.0444 0.62
145.0396 C8H5N2O+ 1 145.0396 -0.5
145.0524 C9H7NO+ 2 145.0522 1.06
145.0766 C9H9N2+ 1 145.076 4.07
146.0237 C8H4NO2+ 2 146.0237 -0.02
146.0476 C8H6N2O+ 1 146.0475 1.09
146.0601 C9H8NO+ 2 146.06 0.34
147.0553 C8H7N2O+ 1 147.0553 0.37
148.0394 C8H6NO2+ 2 148.0393 0.33
148.0633 C8H8N2O+ 1 148.0631 1.11
149.0473 C8H7NO2+ 2 149.0471 1.17
150.0314 C8H6O3+ 2 150.0311 1.62
150.0552 C8H8NO2+ 2 150.055 1.48
151.039 C8H7O3+ 2 151.039 0.32
153.0447 C10H5N2+ 1 153.0447 0.12
153.0657 C7H9N2O2+ 1 153.0659 -0.95
154.026 C7H6O4+ 3 154.0261 -0.16
154.0525 C10H6N2+ 1 154.0525 -0.46
155.0606 C10H7N2+ 1 155.0604 1.14
156.0319 C9H4N2O+ 1 156.0318 0.33
156.0443 C10H6NO+ 2 156.0444 -0.27
156.0683 C10H8N2+ 1 156.0682 0.96
157.0608 C6H9N2O3+ 1 157.0608 0.37
158.0237 C9H4NO2+ 2 158.0237 0.11
158.0476 C9H6N2O+ 1 158.0475 1.14
158.0602 C10H8NO+ 2 158.06 1.32
159.0316 C9H5NO2+ 2 159.0315 0.9
159.0553 C9H7N2O+ 1 159.0553 0.29
160.0269 C8H4N2O2+ 1 160.0267 0.94
160.0394 C9H6NO2+ 2 160.0393 0.83
160.0633 C9H8N2O+ 1 160.0631 1.36
160.0756 C10H10NO+ 2 160.0757 -0.37
161.0472 C9H7NO2+ 2 161.0471 0.65
161.0711 C9H9N2O+ 1 161.0709 1
162.0183 C8H4NO3+ 3 162.0186 -1.63
162.0551 C9H8NO2+ 2 162.055 0.95
165.0445 C11H5N2+ 1 165.0447 -1.13
165.0548 C9H9O3+ 2 165.0546 1.03
167.0603 C11H7N2+ 1 167.0604 -0.26
168.0324 C10H4N2O+ 1 168.0318 3.36
168.0422 C8H8O4+ 4 168.0417 2.76
168.0559 C10H6N3+ 2 168.0556 1.78
168.0685 C11H8N2+ 1 168.0682 2.03
169.0395 C10H5N2O+ 2 169.0396 -1.07
169.0767 C11H9N2+ 2 169.076 3.94
170.024 C10H4NO2+ 2 170.0237 1.86
170.0475 C10H6N2O+ 1 170.0475 0.31
171.0553 C10H7N2O+ 1 171.0553 0.32
171.0764 C7H11N2O3+ 1 171.0764 -0.01
172.0398 C10H6NO2+ 2 172.0393 2.59
172.0477 C6H8N2O4+ 2 172.0479 -1
172.0628 C10H8N2O+ 2 172.0631 -1.61
173.0348 C9H5N2O2+ 1 173.0346 1.38
173.0473 C10H7NO2+ 2 173.0471 1.1
173.0709 C10H9N2O+ 1 173.0709 -0.17
174.0424 C9H6N2O2+ 1 174.0424 0.07
174.0549 C10H8NO2+ 2 174.055 -0.12
175.0503 C9H7N2O2+ 1 175.0502 0.35
176.0342 C9H6NO3+ 3 176.0342 -0.29
176.0707 C10H10NO2+ 2 176.0706 0.61
177.042 C9H7NO3+ 2 177.042 -0.01
179.0217 C8H5NO4+ 3 179.0213 2.37
179.0602 C12H7N2+ 3 179.0604 -0.71
180.0556 C11H6N3+ 3 180.0556 0
181.04 C11H5N2O+ 1 181.0396 1.91
181.0507 C10H5N4+ 4 181.0509 -0.98
181.064 C11H7N3+ 3 181.0634 2.89
182.0712 C11H8N3+ 3 182.0713 -0.21
183.0552 C11H7N2O+ 2 183.0553 -0.33
184.027 C10H4N2O2+ 1 184.0267 1.65
184.0509 C10H6N3O+ 2 184.0505 1.95
184.0632 C11H8N2O+ 2 184.0631 0.44
185.0347 C10H5N2O2+ 1 185.0346 0.83
185.0583 C10H7N3O+ 3 185.0584 -0.11
185.0711 C11H9N2O+ 1 185.0709 0.78
185.092 C8H13N2O3+ 3 185.0921 -0.35
186.0187 C10H4NO3+ 3 186.0186 0.71
186.0429 C10H6N2O2+ 1 186.0424 2.65
186.0551 C11H8NO2+ 2 186.055 0.75
186.065 C10H8N3O+ 3 186.0662 -6.4
187.0503 C10H7N2O2+ 1 187.0502 0.7
188.0582 C10H8N2O2+ 2 188.058 0.72
189.0419 C10H7NO3+ 3 189.042 -1.01
189.0658 C10H9N2O2+ 2 189.0659 -0.48
190.0499 C10H8NO3+ 4 190.0499 -0.02
192.0551 C12H6N3+ 3 192.0556 -2.64
193.063 C12H7N3+ 3 193.0634 -2.44
194.0345 C11H4N3O+ 3 194.0349 -1.97
194.0458 C9H8NO4+ 3 194.0448 5.07
194.071 C12H8N3+ 3 194.0713 -1.54
195.0552 C12H7N2O+ 3 195.0553 -0.46
196.0507 C11H6N3O+ 3 196.0505 0.98
196.0622 C12H8N2O+ 3 196.0631 -4.56
197.0347 C11H5N2O2+ 2 197.0346 0.95
197.0713 C12H9N2O+ 2 197.0709 1.83
198.0331 C12H6O3+ 3 198.0311 9.77
198.0426 C11H6N2O2+ 2 198.0424 1.28
198.0663 C11H8N3O+ 3 198.0662 0.79
199.0502 C11H7N2O2+ 2 199.0502 0.14
200.0241 C13H2N3+ 3 200.0243 -1.29
200.0342 C11H6NO3+ 4 200.0342 0.04
200.0581 C11H8N2O2+ 2 200.058 0.4
200.0818 C11H10N3O+ 3 200.0818 -0.32
201.0293 C7H7NO6+ 3 201.0268 12.51
201.066 C11H9N2O2+ 2 201.0659 0.73
202.0376 C10H6N2O3+ 3 202.0373 1.62
202.0608 C10H8N3O2+ 3 202.0611 -1.43
203.0451 C10H7N2O3+ 3 203.0451 -0.32
203.0816 C11H11N2O2+ 2 203.0815 0.62
204.066 C11H10NO3+ 3 204.0655 2.24
207.0763 C10H11N2O3+ 3 207.0764 -0.79
209.0584 C12H7N3O+ 3 209.0584 0.07
210.0429 C12H6N2O2+ 1 210.0424 2.3
210.0665 C12H8N3O+ 3 210.0662 1.33
211.014 C11H3N2O3+ 3 211.0138 0.91
211.0503 C12H7N2O2+ 2 211.0502 0.51
212.0456 C11H6N3O2+ 3 212.0455 0.55
212.0818 C12H10N3O+ 3 212.0818 0.01
213.0299 C11H5N2O3+ 3 213.0295 2.03
213.0535 C11H7N3O2+ 3 213.0533 1.15
213.0662 C12H9N2O2+ 2 213.0659 1.56
214.0378 C11H6N2O3+ 2 214.0373 2.55
214.0613 C11H8N3O2+ 3 214.0611 0.88
215.0451 C11H7N2O3+ 3 215.0451 0.08
216.0528 C11H8N2O3+ 3 216.0529 -0.46
217.061 C11H9N2O3+ 3 217.0608 1.19
218.0447 C11H8NO4+ 4 218.0448 -0.38
219.0403 C10H7N2O4+ 3 219.04 1.26
220.0506 C13H6N3O+ 3 220.0505 0.13
222.0664 C13H8N3O+ 3 222.0662 0.87
223.0503 C13H7N2O2+ 2 223.0502 0.37
224.0456 C12H6N3O2+ 3 224.0455 0.81
224.0578 C13H8N2O2+ 2 224.058 -0.84
224.0694 C12H8N4O+ 4 224.0693 0.51
224.0818 C13H10N3O+ 3 224.0818 -0.32
225.0537 C12H7N3O2+ 3 225.0533 1.71
225.0663 C13H9N2O2+ 2 225.0659 1.83
226.0611 C12H8N3O2+ 3 226.0611 0.17
227.0453 C12H7N2O3+ 3 227.0451 0.76
228.0768 C12H10N3O2+ 3 228.0768 0.02
229.0609 C12H9N2O3+ 3 229.0608 0.6
230.0454 C12H8NO4+ 4 230.0448 2.77
230.0689 C12H10N2O3+ 3 230.0686 1.35
231.0406 C11H7N2O4+ 4 231.04 2.59
231.0764 C12H11N2O3+ 3 231.0764 -0.28
232.0477 C11H8N2O4+ 3 232.0479 -0.48
232.0602 C12H10NO4+ 4 232.0604 -1.15
234.0537 C13H6N4O+ 4 234.0536 0.58
235.0382 C13H5N3O2+ 4 235.0376 2.31
236.0455 C13H6N3O2+ 3 236.0455 0.32
237.0301 C13H5N2O3+ 4 237.0295 2.75
237.0529 C13H7N3O2+ 3 237.0533 -1.52
238.0376 C13H6N2O3+ 3 238.0373 1.28
238.061 C13H8N3O2+ 3 238.0611 -0.6
239.0455 C13H7N2O3+ 3 239.0451 1.43
239.069 C13H9N3O2+ 3 239.0689 0.45
240.0403 C12H6N3O3+ 4 240.0404 -0.26
240.053 C13H8N2O3+ 3 240.0529 0.11
240.0769 C13H10N3O2+ 3 240.0768 0.6
241.0483 C12H7N3O3+ 4 241.0482 0.65
241.0604 C13H9N2O3+ 3 241.0608 -1.51
242.0325 C12H6N2O4+ 3 242.0322 1.13
242.0561 C12H8N3O3+ 4 242.056 0.29
243.0401 C12H7N2O4+ 3 243.04 0.4
244.1074 C13H14N3O2+ 3 244.1081 -2.58
245.0558 C12H9N2O4+ 3 245.0557 0.44
245.0926 C13H13N2O3+ 4 245.0921 2.14
250.0484 C13H6N4O2+ 4 250.0485 -0.32
250.0616 C14H8N3O2+ 4 250.0611 2.11
251.0326 C13H5N3O3+ 4 251.0325 0.15
251.0567 C13H7N4O2+ 5 251.0564 1.22
251.0694 C14H9N3O2+ 4 251.0689 1.88
252.0404 C13H6N3O3+ 4 252.0404 0.11
252.0533 C14H8N2O3+ 4 252.0529 1.37
252.0768 C14H10N3O2+ 3 252.0768 0.13
253.048 C13H7N3O3+ 4 253.0482 -0.66
253.0609 C14H9N2O3+ 3 253.0608 0.54
254.0559 C13H8N3O3+ 4 254.056 -0.34
255.0771 C14H11N2O3+ 4 255.0764 2.54
256.048 C13H8N2O4+ 4 256.0479 0.74
256.0715 C13H10N3O3+ 4 256.0717 -0.71
257.056 C13H9N2O4+ 4 257.0557 1.29
259.0716 C13H11N2O4+ 4 259.0713 1.2
261.0507 C12H9N2O5+ 4 261.0506 0.56
263.0562 C14H7N4O2+ 4 263.0564 -0.65
263.1022 C13H15N2O4+ 4 263.1026 -1.65
264.0404 C14H6N3O3+ 4 264.0404 0.02
264.0643 C14H8N4O2+ 5 264.0642 0.58
265.0485 C14H7N3O3+ 5 265.0482 1.02
265.0721 C14H9N4O2+ 5 265.072 0.31
266.0562 C14H8N3O3+ 5 266.056 0.86
267.0394 C14H7N2O4+ 4 267.04 -2.24
268.0359 C13H6N3O4+ 5 268.0353 2.4
268.0718 C14H10N3O3+ 5 268.0717 0.32
269.0799 C14H11N3O3+ 5 269.0795 1.53
272.067 C13H10N3O4+ 5 272.0666 1.43
275.0665 C13H11N2O5+ 4 275.0662 0.87
278.0573 C17H10O4+ 4 278.0574 -0.08
280.072 C15H10N3O3+ 4 280.0717 1.15
281.0555 C15H9N2O4+ 4 281.0557 -0.6
282.0509 C14H8N3O4+ 5 282.0509 0.02
284.0422 C14H8N2O5+ 4 284.0428 -1.97
284.0664 C14H10N3O4+ 5 284.0666 -0.49
285.0505 C14H9N2O5+ 5 285.0506 -0.18
288.0976 C14H14N3O4+ 5 288.0979 -0.94
289.0824 C14H13N2O5+ 4 289.0819 1.89
293.0669 C15H9N4O3+ 4 293.0669 0.01
294.0513 C15H8N3O4+ 4 294.0509 1.13
296.0671 C15H10N3O4+ 4 296.0666 1.67
298.083 C17H14O5+ 4 298.0836 -1.79
299.0666 C15H11N2O5+ 4 299.0662 1.26
300.0616 C14H10N3O5+ 5 300.0615 0.21
300.0965 C12H16N2O7+ 4 300.0952 4.23
307.0941 C17H13N3O3+ 3 307.0951 -3.38
309.0381 C15H7N3O5+ 4 309.038 0.38
312.0979 C16H14N3O4+ 4 312.0979 0.06
321.0618 C16H9N4O4+ 4 321.0618 -0.25
322.0698 C16H10N4O4+ 4 322.0697 0.57
323.0781 C16H11N4O4+ 4 323.0775 1.77
324.0617 C16H10N3O5+ 4 324.0615 0.52
342.1085 C17H16N3O5+ 3 342.1084 0.27
370.1034 C18H16N3O6+ 1 370.1034 0.17
PK$NUM_PEAK: 309
PK$PEAK: m/z int. rel.int.
53.0022 3231.3 1
54.0339 4225 1
55.0179 11042.6 4
55.0416 3445.9 1
56.0131 6798.5 2
58.0288 7162.6 2
63.0229 28328.1 11
65.0386 10194.1 4
67.0053 10502.8 4
68.0131 21746.6 8
68.9971 67697.2 27
69.9923 84276.2 34
71.0603 201816.2 82
72.0444 109513.4 44
75.0229 5594.7 2
79.0291 8633.8 3
79.0543 7728.7 3
80.0367 2935.1 1
80.0495 5434 2
81.0336 5215.8 2
81.0447 13029.5 5
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//
