ACCESSION: MSBNK-LCSB-LU016206
RECORD_TITLE: Bispyribac; LC-ESI-QFT; MS2; CE: 90; 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 8980
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8978
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11956926.78125
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: splash10-00kf-9800000000-8c07ab01239002890a5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.89
53.0386 C4H5+ 1 53.0386 0.94
53.9975 C2NO+ 1 53.9974 0.26
54.0339 C3H4N+ 1 54.0338 0.67
55.0179 C3H3O+ 1 55.0178 0.66
55.0291 C2H3N2+ 1 55.0291 0.19
55.0416 C3H5N+ 1 55.0417 -0.07
56.0131 C2H2NO+ 1 56.0131 0.61
56.0495 C3H6N+ 1 56.0495 1.14
57.0447 C2H5N2+ 1 57.0447 0.01
58.0287 C2H4NO+ 1 58.0287 -0.31
62.015 C5H2+ 1 62.0151 -1.54
63.0229 C5H3+ 1 63.0229 -0.55
65.0385 C5H5+ 1 65.0386 -0.77
66.0337 C4H4N+ 1 66.0338 -1.52
66.0463 C5H6+ 1 66.0464 -1.79
67.0052 C3HNO+ 1 67.0053 -0.46
67.0416 C4H5N+ 1 67.0417 -0.58
68.013 C3H2NO+ 1 68.0131 -1.11
68.0494 C4H6N+ 1 68.0495 -1.8
68.997 C3HO2+ 1 68.9971 -0.89
69.9923 C2NO2+ 1 69.9924 -1.04
71.0603 C3H7N2+ 1 71.0604 -1.1
72.0443 C3H6NO+ 1 72.0444 -0.77
75.0228 C6H3+ 1 75.0229 -1.24
77.0384 C6H5+ 1 77.0386 -2.02
78.0463 C6H6+ 1 78.0464 -1.29
79.0178 C5H3O+ 1 79.0178 -0.34
79.0291 C4H3N2+ 1 79.0291 -0.28
79.0542 C6H7+ 1 79.0542 -0.25
80.0129 C4H2NO+ 2 80.0131 -1.92
80.0368 C4H4N2+ 1 80.0369 -0.85
80.0493 C5H6N+ 1 80.0495 -1.65
81.0334 C5H5O+ 1 81.0335 -1.3
81.0446 C4H5N2+ 1 81.0447 -1.15
82.0287 C4H4NO+ 1 82.0287 -0.15
83.0239 C3H3N2O+ 1 83.024 -0.7
84.0444 C4H6NO+ 1 84.0444 -0.21
89.0386 C7H5+ 1 89.0386 -0.22
90.0338 C6H4N+ 1 90.0338 0.01
90.0465 C7H6+ 1 90.0464 0.91
91.0178 C6H3O+ 2 91.0178 -0.32
92.0256 C6H4O+ 2 92.0257 -0.86
92.0494 C6H6N+ 1 92.0495 -0.51
93.0083 C4HN2O+ 1 93.0083 -0.19
93.0334 C6H5O+ 2 93.0335 -1.15
93.9924 C4NO2+ 1 93.9924 -0.02
95.0491 C6H7O+ 2 95.0491 -0.11
95.0603 C5H7N2+ 1 95.0604 -1.1
96.0081 C4H2NO2+ 1 96.008 1.39
96.0443 C5H6NO+ 2 96.0444 -1.01
100.0393 C4H6NO2+ 2 100.0393 -0.44
102.0338 C7H4N+ 1 102.0338 -0.47
102.0465 C8H6+ 1 102.0464 0.55
103.0417 C7H5N+ 1 103.0417 0.17
103.0541 C8H7+ 1 103.0542 -0.82
104.0494 C7H6N+ 1 104.0495 -0.89
105.0335 C7H5O+ 2 105.0335 -0.35
105.0448 C6H5N2+ 1 105.0447 0.49
105.0572 C7H7N+ 1 105.0573 -0.7
106.0287 C6H4NO+ 2 106.0287 -0.5
106.065 C7H8N+ 1 106.0651 -0.94
107.0127 C6H3O2+ 2 107.0128 -0.33
107.024 C5H3N2O+ 1 107.024 -0.35
108.0205 C6H4O2+ 2 108.0206 -0.85
108.0443 C6H6NO+ 2 108.0444 -0.97
109.028 C6H5O2+ 2 109.0284 -4.09
109.0396 C5H5N2O+ 1 109.0396 -0.41
110.0235 C5H4NO2+ 2 110.0237 -1.29
110.0601 C6H8NO+ 2 110.06 0.23
111.044 C6H7O2+ 2 111.0441 -0.92
112.0392 C5H6NO2+ 2 112.0393 -1.05
114.0338 C8H4N+ 1 114.0338 -0.06
114.055 C5H8NO2+ 2 114.055 0.38
115.0416 C8H5N+ 1 115.0417 -0.09
115.0541 C9H7+ 1 115.0542 -1.17
116.0495 C8H6N+ 1 116.0495 -0.05
117.0207 C7H3NO+ 2 117.0209 -2.15
117.0573 C8H7N+ 1 117.0573 -0.4
118.0287 C7H4NO+ 2 118.0287 -0.03
118.0412 C8H6O+ 2 118.0413 -0.9
118.0524 C7H6N2+ 1 118.0525 -1.63
118.0651 C8H8N+ 1 118.0651 0.03
119.0127 C7H3O2+ 2 119.0128 -0.21
120.0205 C7H4O2+ 2 120.0206 -0.74
120.0444 C7H6NO+ 2 120.0444 0.04
121.0282 C7H5O2+ 2 121.0284 -1.65
121.0393 C6H5N2O+ 1 121.0396 -2.56
122.0362 C7H6O2+ 2 122.0362 -0.35
124.0391 C6H6NO2+ 2 124.0393 -1.37
125.0345 C5H5N2O2+ 1 125.0346 -0.39
126.0185 C5H4NO3+ 2 126.0186 -0.19
127.0418 C9H5N+ 1 127.0417 0.88
127.05 C5H7N2O2+ 1 127.0502 -1.71
128.037 C8H4N2+ 1 128.0369 0.63
128.0494 C9H6N+ 1 128.0495 -0.59
129.0447 C8H5N2+ 1 129.0447 -0.53
129.0571 C9H7N+ 1 129.0573 -1.26
130.0288 C8H4NO+ 2 130.0287 0.6
130.04 C7H4N3+ 2 130.04 0.46
130.0526 C8H6N2+ 1 130.0525 0.44
130.0651 C9H8N+ 1 130.0651 -0.06
131.0367 C8H5NO+ 2 131.0366 0.97
131.0603 C8H7N2+ 1 131.0604 -0.47
132.0443 C8H6NO+ 2 132.0444 -0.51
133.0159 C7H3NO2+ 2 133.0158 0.61
133.052 C8H7NO+ 2 133.0522 -1.4
134.0599 C8H8NO+ 2 134.06 -0.79
135.0312 C7H5NO2+ 2 135.0315 -1.94
135.0442 C8H7O2+ 2 135.0441 0.75
135.0551 C7H7N2O+ 1 135.0553 -1.42
136.0152 C7H4O3+ 2 136.0155 -2.09
137.0234 C7H5O3+ 2 137.0233 0.85
139.0502 C6H7N2O2+ 1 139.0502 -0.24
140.0494 C10H6N+ 1 140.0495 -0.27
141.0446 C9H5N2+ 1 141.0447 -0.98
142.0287 C9H4NO+ 2 142.0287 -0.16
142.0374 C5H6N2O3+ 1 142.0373 0.53
142.0525 C9H6N2+ 1 142.0525 -0.53
143.0365 C9H5NO+ 2 143.0366 -0.25
143.0603 C9H7N2+ 1 143.0604 -0.29
144.0319 C8H4N2O+ 1 144.0318 0.64
144.0443 C9H6NO+ 2 144.0444 -0.44
145.0396 C8H5N2O+ 1 145.0396 -0.61
145.052 C9H7NO+ 2 145.0522 -1.68
145.0757 C9H9N2+ 1 145.076 -2.03
146.0235 C8H4NO2+ 2 146.0237 -1.07
146.0473 C8H6N2O+ 1 146.0475 -0.79
146.0599 C9H8NO+ 2 146.06 -1.02
147.055 C8H7N2O+ 1 147.0553 -2.01
148.039 C8H6NO2+ 2 148.0393 -1.94
148.0629 C8H8N2O+ 1 148.0631 -1.36
149.0471 C8H7NO2+ 2 149.0471 -0.37
150.0309 C8H6O3+ 2 150.0311 -1.43
153.0446 C10H5N2+ 1 153.0447 -0.68
154.0266 C7H6O4+ 4 154.0261 3.71
154.0399 C9H4N3+ 2 154.04 -0.34
154.0521 C10H6N2+ 2 154.0525 -2.74
155.0241 C9H3N2O+ 1 155.024 0.9
155.0602 C10H7N2+ 1 155.0604 -0.92
156.0318 C9H4N2O+ 1 156.0318 0.13
156.0442 C10H6NO+ 2 156.0444 -1.25
156.0682 C10H8N2+ 1 156.0682 -0.02
157.0397 C9H5N2O+ 1 157.0396 0.25
157.0522 C10H7NO+ 2 157.0522 -0.35
157.0606 C6H9N2O3+ 1 157.0608 -1.37
158.0235 C9H4NO2+ 2 158.0237 -1.24
158.0478 C9H6N2O+ 1 158.0475 1.91
158.0601 C10H8NO+ 2 158.06 0.45
159.0312 C9H5NO2+ 2 159.0315 -1.69
159.0553 C9H7N2O+ 1 159.0553 -0.09
160.0266 C8H4N2O2+ 1 160.0267 -0.87
160.0393 C9H6NO2+ 2 160.0393 -0.13
160.0755 C10H10NO+ 2 160.0757 -1.13
161.0469 C9H7NO2+ 2 161.0471 -1.34
161.0707 C9H9N2O+ 2 161.0709 -1.66
162.0184 C8H4NO3+ 2 162.0186 -0.88
162.0546 C9H8NO2+ 3 162.055 -1.96
165.0448 C11H5N2+ 1 165.0447 0.62
166.0524 C11H6N2+ 1 166.0525 -1.11
167.0476 C10H5N3+ 3 167.0478 -1.25
167.06 C11H7N2+ 2 167.0604 -2.18
168.0314 C10H4N2O+ 2 168.0318 -2.46
168.0416 C8H8O4+ 3 168.0417 -0.87
168.0553 C10H6N3+ 3 168.0556 -2.04
168.0682 C11H8N2+ 1 168.0682 -0.24
169.0397 C10H5N2O+ 1 169.0396 0.38
169.0629 C10H7N3+ 3 169.0634 -3
169.0759 C11H9N2+ 1 169.076 -0.49
170.0239 C10H4NO2+ 2 170.0237 1.6
170.0344 C9H4N3O+ 3 170.0349 -2.82
170.0474 C10H6N2O+ 1 170.0475 -0.5
171.0552 C10H7N2O+ 1 171.0553 -0.48
171.0762 C7H11N2O3+ 2 171.0764 -1.08
172.0393 C10H6NO2+ 2 172.0393 -0.07
172.0467 C6H8N2O4+ 2 172.0479 -6.95
172.0503 C6H8N2O4+ 3 172.0479 14.43
172.0627 C10H8N2O+ 2 172.0631 -2.67
173.0342 C9H5N2O2+ 2 173.0346 -1.97
173.0708 C10H9N2O+ 2 173.0709 -0.61
174.0422 C9H6N2O2+ 2 174.0424 -1.24
174.0551 C10H8NO2+ 2 174.055 0.93
175.05 C9H7N2O2+ 2 175.0502 -1.22
176.034 C9H6NO3+ 3 176.0342 -1.16
176.0704 C10H10NO2+ 3 176.0706 -1.29
177.042 C9H7NO3+ 2 177.042 -0.01
178.0402 C11H4N3+ 2 178.04 1.34
179.0211 C8H5NO4+ 3 179.0213 -1.29
179.0471 C11H5N3+ 3 179.0478 -3.94
179.06 C12H7N2+ 3 179.0604 -2.16
180.0556 C11H6N3+ 3 180.0556 -0.34
181.0392 C11H5N2O+ 2 181.0396 -2.65
181.0629 C11H7N3+ 3 181.0634 -2.76
182.035 C10H4N3O+ 2 182.0349 0.5
182.0471 C11H6N2O+ 2 182.0475 -1.94
182.0713 C11H8N3+ 3 182.0713 0.04
183.0554 C11H7N2O+ 1 183.0553 0.67
184.0267 C10H4N2O2+ 2 184.0267 0.07
184.0502 C10H6N3O+ 3 184.0505 -1.62
184.0622 C11H8N2O+ 2 184.0631 -5.03
185.0344 C10H5N2O2+ 2 185.0346 -0.9
185.0581 C10H7N3O+ 3 185.0584 -1.26
185.0712 C11H9N2O+ 1 185.0709 1.36
186.0424 C10H6N2O2+ 2 186.0424 0.27
186.0546 C11H8NO2+ 3 186.055 -1.79
186.0661 C10H8N3O+ 3 186.0662 -0.5
187.0502 C10H7N2O2+ 2 187.0502 0.05
188.0581 C10H8N2O2+ 2 188.058 0.23
189.0417 C10H7NO3+ 3 189.042 -1.74
189.0658 C10H9N2O2+ 2 189.0659 -0.48
190.0396 C12H4N3+ 3 190.04 -2.15
193.0508 C11H5N4+ 4 193.0509 -0.53
194.0349 C11H4N3O+ 3 194.0349 0.31
195.0423 C11H5N3O+ 3 195.0427 -2.01
195.0552 C12H7N2O+ 3 195.0553 -0.7
196.0507 C11H6N3O+ 3 196.0505 1.06
197.0342 C11H5N2O2+ 2 197.0346 -1.68
197.0711 C12H9N2O+ 3 197.0709 0.6
198.0302 C12H6O3+ 2 198.0311 -4.57
198.0422 C11H6N2O2+ 2 198.0424 -0.73
198.0667 C11H8N3O+ 2 198.0662 2.63
199.0498 C11H7N2O2+ 2 199.0502 -2
200.0238 C13H2N3+ 3 200.0243 -2.43
200.034 C11H6NO3+ 4 200.0342 -1.18
200.0817 C11H10N3O+ 3 200.0818 -0.85
201.0655 C11H9N2O2+ 2 201.0659 -2.01
202.037 C10H6N2O3+ 3 202.0373 -1.63
202.0493 C11H8NO3+ 3 202.0499 -2.77
202.06 C10H8N3O2+ 3 202.0611 -5.51
203.0445 C10H7N2O3+ 2 203.0451 -3.25
205.0511 C12H5N4+ 5 205.0509 1.12
206.0345 C12H4N3O+ 3 206.0349 -1.64
208.0504 C12H6N3O+ 3 208.0505 -0.69
209.0579 C12H7N3O+ 3 209.0584 -2.27
210.0421 C12H6N2O2+ 2 210.0424 -1.33
210.0658 C12H8N3O+ 3 210.0662 -2.01
211.0134 C11H3N2O3+ 3 211.0138 -1.98
211.0374 C11H5N3O2+ 3 211.0376 -0.85
211.0497 C12H7N2O2+ 2 211.0502 -2.16
212.0453 C11H6N3O2+ 3 212.0455 -0.67
212.0563 C9H10NO5+ 3 212.0553 4.54
213.0291 C11H5N2O3+ 3 213.0295 -1.69
213.0527 C11H7N3O2+ 3 213.0533 -2.5
213.0654 C12H9N2O2+ 2 213.0659 -2.23
214.0373 C11H6N2O3+ 3 214.0373 0.13
214.0609 C11H8N3O2+ 3 214.0611 -1.04
215.0447 C11H7N2O3+ 3 215.0451 -1.76
216.0528 C11H8N2O3+ 3 216.0529 -0.67
217.0602 C11H9N2O3+ 3 217.0608 -2.4
222.0658 C13H8N3O+ 3 222.0662 -1.95
224.0454 C12H6N3O2+ 3 224.0455 -0.28
225.0527 C12H7N3O2+ 3 225.0533 -2.7
225.0653 C13H9N2O2+ 2 225.0659 -2.37
226.0602 C12H8N3O2+ 3 226.0611 -3.81
227.0448 C12H7N2O3+ 3 227.0451 -1.26
228.0764 C12H10N3O2+ 3 228.0768 -1.52
229.0603 C12H9N2O3+ 3 229.0608 -2
231.0388 C11H7N2O4+ 3 231.04 -5.33
235.0374 C13H5N3O2+ 3 235.0376 -0.87
236.0449 C13H6N3O2+ 3 236.0455 -2.27
237.0289 C13H5N2O3+ 4 237.0295 -2.6
237.0527 C13H7N3O2+ 3 237.0533 -2.49
238.0604 C13H8N3O2+ 3 238.0611 -2.97
239.0451 C13H7N2O3+ 3 239.0451 -0.23
240.0402 C12H6N3O3+ 4 240.0404 -0.77
251.0323 C13H5N3O3+ 4 251.0325 -0.89
252.04 C13H6N3O3+ 4 252.0404 -1.53
252.0761 C14H10N3O2+ 3 252.0768 -2.53
253.0607 C14H9N2O3+ 3 253.0608 -0.19
254.0561 C13H8N3O3+ 4 254.056 0.32
264.0392 C14H6N3O3+ 4 264.0404 -4.37
267.0395 C14H7N2O4+ 4 267.04 -1.9
285.0503 C14H9N2O5+ 4 285.0506 -0.93
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
53.0022 42598.2 26
53.0386 23416 14
53.9975 8497.3 5
54.0339 26123.2 16
55.0179 29463.6 18
55.0291 7304.9 4
55.0416 6958.2 4
56.0131 32106.9 20
56.0495 3958.8 2
57.0447 21322.7 13
58.0287 23094.5 14
62.015 18958.9 11
63.0229 267370.1 167
65.0385 80022.4 50
66.0337 4353.7 2
66.0463 6272.1 3
67.0052 32819.4 20
67.0416 7044.5 4
68.013 80701 50
68.0494 4391.7 2
68.997 283049 177
69.9923 161755.6 101
71.0603 277316.6 174
72.0443 69966.6 43
75.0228 59523.5 37
77.0384 15125.4 9
78.0463 8788.6 5
79.0178 9409.2 5
79.0291 23360.7 14
79.0542 16250.8 10
80.0129 6772.4 4
80.0368 10479.2 6
80.0493 11300.8 7
81.0334 30214.9 18
81.0446 49190.4 30
82.0287 113592.2 71
83.0239 638262.9 400
84.0444 8238.2 5
89.0386 75054.5 47
90.0338 46003.4 28
90.0465 12185.5 7
91.0178 1591109.6 999
92.0256 33754.9 21
92.0494 10197.8 6
93.0083 208602.5 130
93.0334 10471.8 6
93.9924 3100.6 1
95.0491 78929.6 49
95.0603 12447.6 7
96.0081 3542.6 2
96.0443 7585.4 4
100.0393 40224.8 25
102.0338 16583.4 10
102.0465 13191.6 8
103.0417 18285 11
103.0541 25753.8 16
104.0494 46445.6 29
105.0335 14088.2 8
105.0448 27386.6 17
105.0572 11807.6 7
106.0287 14272.9 8
106.065 5074.2 3
107.0127 103587.4 65
107.024 83469.6 52
108.0205 26422.6 16
108.0443 24875.4 15
109.028 3959.1 2
109.0396 39602.2 24
110.0235 8163.3 5
110.0601 2810.9 1
111.044 14653.9 9
112.0392 3886.8 2
114.0338 124535.9 78
114.055 14297.8 8
115.0416 35351.3 22
115.0541 8982.3 5
116.0495 84055.6 52
117.0207 13669.6 8
117.0573 63012.2 39
118.0287 12845.6 8
118.0412 9903.9 6
118.0524 9731.3 6
118.0651 20187.2 12
119.0127 917705.4 576
120.0205 3065.1 1
120.0444 29435.3 18
121.0282 8649.9 5
121.0393 4368.9 2
122.0362 42860.5 26
124.0391 7853.8 4
125.0345 83206.1 52
126.0185 41390.3 25
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//
