ACCESSION: MSBNK-LCSB-LU016203
RECORD_TITLE: Bispyribac; LC-ESI-QFT; MS2; CE: 45; 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 9025
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9024
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 10429379.25
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: splash10-00ou-0691000000-bdc33952ea6d0dc325ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.07
56.0132 C2H2NO+ 1 56.0131 1.22
58.0286 C2H4NO+ 1 58.0287 -2.15
63.0229 C5H3+ 1 63.0229 -0.73
68.013 C3H2NO+ 1 68.0131 -0.78
68.9971 C3HO2+ 1 68.9971 -0.01
69.9923 C2NO2+ 1 69.9924 -1.04
71.0603 C3H7N2+ 1 71.0604 -0.99
72.0443 C3H6NO+ 1 72.0444 -0.88
82.0287 C4H4NO+ 1 82.0287 -0.34
83.0127 C4H3O2+ 1 83.0128 -0.39
83.0239 C3H3N2O+ 1 83.024 -0.61
90.0338 C6H4N+ 1 90.0338 0.01
91.0178 C6H3O+ 2 91.0178 -0.07
95.049 C6H7O+ 2 95.0491 -0.99
95.0601 C5H7N2+ 1 95.0604 -2.54
96.0444 C5H6NO+ 2 96.0444 -0.29
100.0393 C4H6NO2+ 2 100.0393 -0.21
107.024 C5H3N2O+ 1 107.024 0.07
108.0443 C6H6NO+ 2 108.0444 -0.62
109.0395 C5H5N2O+ 1 109.0396 -0.97
112.0394 C5H6NO2+ 2 112.0393 0.58
114.055 C5H8NO2+ 2 114.055 -0.02
116.0342 C4H6NO3+ 2 116.0342 0.06
116.0494 C8H6N+ 1 116.0495 -0.31
118.0648 C8H8N+ 1 118.0651 -2.49
119.0128 C7H3O2+ 2 119.0128 0.12
125.0345 C5H5N2O2+ 1 125.0346 -0.15
126.0186 C5H4NO3+ 2 126.0186 0.11
126.0549 C6H8NO2+ 2 126.055 -0.14
128.049 C9H6N+ 1 128.0495 -3.8
130.0651 C9H8N+ 1 130.0651 -0.41
132.0446 C8H6NO+ 2 132.0444 1.45
134.0598 C8H8NO+ 2 134.06 -1.82
136.0394 C7H6NO2+ 2 136.0393 0.56
137.0234 C7H5O3+ 2 137.0233 0.29
139.0502 C6H7N2O2+ 1 139.0502 0.09
140.0342 C6H6NO3+ 2 140.0342 0.04
143.0604 C9H7N2+ 1 143.0604 0.35
144.0444 C9H6NO+ 2 144.0444 0.2
145.0526 C9H7NO+ 2 145.0522 2.53
146.0599 C9H8NO+ 2 146.06 -1.02
147.0553 C8H7N2O+ 1 147.0553 -0.14
148.0394 C8H6NO2+ 2 148.0393 0.95
148.0632 C8H8N2O+ 1 148.0631 0.81
150.0553 C8H8NO2+ 2 150.055 1.99
151.039 C8H7O3+ 2 151.039 0.12
153.0657 C7H9N2O2+ 1 153.0659 -0.85
155.0603 C10H7N2+ 1 155.0604 -0.33
157.0608 C6H9N2O3+ 1 157.0608 0.18
158.0601 C10H8NO+ 2 158.06 0.45
159.0319 C9H5NO2+ 2 159.0315 2.92
159.0551 C9H7N2O+ 1 159.0553 -1.05
160.0273 C8H4N2O2+ 1 160.0267 3.7
160.0757 C10H10NO+ 2 160.0757 0.01
161.0711 C9H9N2O+ 1 161.0709 0.81
162.0186 C8H4NO3+ 2 162.0186 0.25
162.0551 C9H8NO2+ 2 162.055 0.67
169.0398 C10H5N2O+ 1 169.0396 1.01
169.0759 C11H9N2+ 2 169.076 -0.94
171.0554 C10H7N2O+ 1 171.0553 0.86
171.0764 C7H11N2O3+ 1 171.0764 -0.01
172.0393 C10H6NO2+ 2 172.0393 -0.07
172.0476 C6H8N2O4+ 2 172.0479 -1.36
172.0633 C10H8N2O+ 1 172.0631 0.87
173.047 C10H7NO2+ 3 173.0471 -0.58
174.0426 C9H6N2O2+ 1 174.0424 1.39
174.0552 C10H8NO2+ 2 174.055 1.64
175.0502 C9H7N2O2+ 1 175.0502 0.18
176.0341 C9H6NO3+ 3 176.0342 -0.64
176.0709 C10H10NO2+ 2 176.0706 1.65
177.044 C9H7NO3+ 3 177.042 10.93
180.0556 C11H6N3+ 3 180.0556 -0.25
183.0556 C11H7N2O+ 1 183.0553 1.59
184.027 C10H4N2O2+ 1 184.0267 1.73
185.0348 C10H5N2O2+ 1 185.0346 1.41
185.071 C11H9N2O+ 2 185.0709 0.45
185.0921 C8H13N2O3+ 3 185.0921 0.31
186.0186 C10H4NO3+ 4 186.0186 0.14
186.0552 C11H8NO2+ 2 186.055 1.08
187.05 C10H7N2O2+ 2 187.0502 -1.01
188.0581 C10H8N2O2+ 2 188.058 0.39
188.0704 C11H10NO2+ 3 188.0706 -0.92
189.0421 C10H7NO3+ 4 189.042 0.36
189.0659 C10H9N2O2+ 2 189.0659 0.33
190.05 C10H8NO3+ 4 190.0499 0.54
195.0551 C12H7N2O+ 3 195.0553 -0.93
196.0507 C11H6N3O+ 3 196.0505 1.06
196.0632 C12H8N2O+ 3 196.0631 0.65
197.0347 C11H5N2O2+ 2 197.0346 0.56
197.0712 C12H9N2O+ 2 197.0709 1.45
198.0425 C11H6N2O2+ 2 198.0424 0.81
198.0665 C11H8N3O+ 2 198.0662 1.63
199.0502 C11H7N2O2+ 2 199.0502 -0.01
200.034 C11H6NO3+ 4 200.0342 -0.87
200.0582 C11H8N2O2+ 2 200.058 0.63
200.0817 C11H10N3O+ 3 200.0818 -0.78
201.0659 C11H9N2O2+ 2 201.0659 0.27
202.0376 C10H6N2O3+ 3 202.0373 1.7
203.0449 C10H7N2O3+ 3 203.0451 -1.07
203.0814 C11H11N2O2+ 2 203.0815 -0.43
204.0656 C11H10NO3+ 4 204.0655 0.52
207.0767 C10H11N2O3+ 3 207.0764 1.27
209.0583 C12H7N3O+ 3 209.0584 -0.15
211.0505 C12H7N2O2+ 2 211.0502 1.6
212.082 C12H10N3O+ 3 212.0818 0.65
213.0297 C11H5N2O3+ 3 213.0295 1.25
213.0653 C12H9N2O2+ 2 213.0659 -2.8
215.045 C11H7N2O3+ 3 215.0451 -0.35
216.0529 C11H8N2O3+ 3 216.0529 -0.32
217.0609 C11H9N2O3+ 3 217.0608 0.41
218.0448 C11H8NO4+ 4 218.0448 0.18
219.04 C10H7N2O4+ 3 219.04 -0.06
224.0456 C12H6N3O2+ 3 224.0455 0.54
224.0581 C13H8N2O2+ 2 224.058 0.46
224.0699 C12H8N4O+ 4 224.0693 2.69
224.0815 C13H10N3O+ 3 224.0818 -1.61
225.0656 C13H9N2O2+ 2 225.0659 -0.95
226.0609 C12H8N3O2+ 3 226.0611 -0.7
227.045 C12H7N2O3+ 3 227.0451 -0.32
228.0763 C12H10N3O2+ 3 228.0768 -1.92
229.0607 C12H9N2O3+ 3 229.0608 -0.4
230.0684 C12H10N2O3+ 3 230.0686 -0.71
230.0926 C12H12N3O2+ 3 230.0924 0.93
231.0764 C12H11N2O3+ 3 231.0764 0.05
232.0481 C11H8N2O4+ 3 232.0479 1.23
232.0603 C12H10NO4+ 4 232.0604 -0.5
237.0532 C13H7N3O2+ 3 237.0533 -0.49
238.0612 C13H8N3O2+ 3 238.0611 0.24
239.0456 C13H7N2O3+ 4 239.0451 2.13
239.0688 C13H9N3O2+ 3 239.0689 -0.64
240.0401 C12H6N3O3+ 4 240.0404 -1.15
240.0529 C13H8N2O3+ 3 240.0529 -0.08
240.0771 C13H10N3O2+ 3 240.0768 1.3
241.048 C12H7N3O3+ 4 241.0482 -0.81
241.0605 C13H9N2O3+ 3 241.0608 -1.13
242.0322 C12H6N2O4+ 3 242.0322 0.06
242.0553 C12H8N3O3+ 4 242.056 -2.99
243.04 C12H7N2O4+ 3 243.04 0.02
244.1083 C13H14N3O2+ 3 244.1081 0.98
245.0561 C12H9N2O4+ 4 245.0557 1.62
245.092 C13H13N2O3+ 3 245.0921 -0.16
247.0726 C12H11N2O4+ 3 247.0713 5.23
249.0874 C12H13N2O4+ 4 249.087 1.55
250.0609 C14H8N3O2+ 3 250.0611 -0.7
251.0565 C13H7N4O2+ 4 251.0564 0.61
251.0688 C14H9N3O2+ 3 251.0689 -0.49
252.0532 C14H8N2O3+ 3 252.0529 0.88
252.0766 C14H10N3O2+ 3 252.0768 -0.53
253.0482 C13H7N3O3+ 4 253.0482 -0.06
253.0609 C14H9N2O3+ 3 253.0608 0.66
254.056 C13H8N3O3+ 4 254.056 0.02
255.0769 C14H11N2O3+ 4 255.0764 2.01
256.0482 C13H8N2O4+ 4 256.0479 1.22
256.0715 C13H10N3O3+ 4 256.0717 -0.71
257.0557 C13H9N2O4+ 3 257.0557 0.1
259.0712 C13H11N2O4+ 4 259.0713 -0.69
260.0427 C12H8N2O5+ 3 260.0428 -0.46
261.0506 C12H9N2O5+ 3 261.0506 -0.03
263.0559 C14H7N4O2+ 4 263.0564 -1.7
263.1025 C13H15N2O4+ 4 263.1026 -0.6
264.04 C14H6N3O3+ 4 264.0404 -1.36
264.0639 C14H8N4O2+ 4 264.0642 -1.04
265.0481 C14H7N3O3+ 4 265.0482 -0.25
265.0722 C14H9N4O2+ 5 265.072 0.65
266.0563 C14H8N3O3+ 5 266.056 1.09
267.0398 C14H7N2O4+ 4 267.04 -0.76
268.0352 C13H6N3O4+ 4 268.0353 -0.33
268.0717 C14H10N3O3+ 4 268.0717 -0.02
269.0797 C14H11N3O3+ 5 269.0795 0.62
272.0665 C13H10N3O4+ 4 272.0666 -0.48
274.0818 C13H12N3O4+ 4 274.0822 -1.67
275.0662 C13H11N2O5+ 5 275.0662 -0.01
278.0572 C17H10O4+ 4 278.0574 -0.74
280.0717 C15H10N3O3+ 4 280.0717 -0.04
281.0554 C15H9N2O4+ 4 281.0557 -0.93
283.059 C14H9N3O4+ 5 283.0588 0.84
284.0435 C14H8N2O5+ 4 284.0428 2.54
284.0665 C14H10N3O4+ 5 284.0666 -0.16
285.0504 C14H9N2O5+ 5 285.0506 -0.61
288.098 C14H14N3O4+ 5 288.0979 0.33
289.0818 C14H13N2O5+ 5 289.0819 -0.33
293.0667 C15H9N4O3+ 4 293.0669 -0.83
294.0515 C15H8N3O4+ 4 294.0509 1.86
296.0668 C15H10N3O4+ 4 296.0666 0.85
298.0831 C17H14O5+ 4 298.0836 -1.69
300.0615 C14H10N3O5+ 5 300.0615 0.01
300.0965 C12H16N2O7+ 4 300.0952 4.23
307.0943 C17H13N3O3+ 3 307.0951 -2.88
309.0381 C15H7N3O5+ 4 309.038 0.19
312.098 C16H14N3O4+ 4 312.0979 0.35
314.0775 C15H12N3O5+ 4 314.0771 1.08
321.0622 C16H9N4O4+ 4 321.0618 1.08
321.1086 C15H17N2O6+ 3 321.1081 1.6
322.0693 C16H10N4O4+ 4 322.0697 -1.23
323.0775 C16H11N4O4+ 4 323.0775 0.07
324.0615 C16H10N3O5+ 4 324.0615 0.14
330.1074 C16H16N3O5+ 4 330.1084 -3.11
337.0928 C17H13N4O4+ 4 337.0931 -1.03
342.0727 C18H14O7+ 3 342.0734 -1.93
342.1084 C17H16N3O5+ 3 342.1084 0.01
343.1165 C17H17N3O5+ 3 343.1163 0.69
345.1201 C18H19NO6+ 3 345.1207 -1.76
355.1028 C17H15N4O5+ 3 355.1037 -2.45
356.0877 C17H14N3O6+ 2 356.0877 -0.06
366.0596 C17H10N4O6+ 2 366.0595 0.39
369.1194 C18H17N4O5+ 2 369.1193 0.02
370.1032 C18H16N3O6+ 1 370.1034 -0.32
381.0831 C18H13N4O6+ 1 381.083 0.24
413.1096 C19H17N4O7+ 1 413.1092 1.04
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
55.0178 2472.8 1
56.0132 3271.2 1
58.0286 2591.8 1
63.0229 5877.8 3
68.013 3876.1 2
68.9971 13361.8 6
69.9923 34066.1 17
71.0603 45537.7 23
72.0443 127990.3 66
82.0287 36898.4 19
83.0127 30729.9 15
83.0239 42779.5 22
90.0338 3448.4 1
91.0178 43107.3 22
95.049 4488.3 2
95.0601 4168.2 2
96.0444 6474.2 3
100.0393 13092.9 6
107.024 150131.7 77
108.0443 12172.2 6
109.0395 5786.3 2
112.0394 2878.3 1
114.055 23030.5 11
116.0342 75586.1 39
116.0494 4868.1 2
118.0648 3348.8 1
119.0128 1089672.5 562
125.0345 24686.6 12
126.0186 59488.3 30
126.0549 16165 8
128.049 5046.9 2
130.0651 3882.2 2
132.0446 18116 9
134.0598 5159.4 2
136.0394 10297 5
137.0234 86115.4 44
139.0502 722630.6 373
140.0342 144149.3 74
143.0604 8884.8 4
144.0444 7137.8 3
145.0526 2717 1
146.0599 23662.4 12
147.0553 7093.3 3
148.0394 3695.6 1
148.0632 4507.2 2
150.0553 12830.3 6
151.039 7441.4 3
153.0657 11883.3 6
155.0603 10521.8 5
157.0608 299369.2 154
158.0601 10209.9 5
159.0319 4090.5 2
159.0551 8530.5 4
160.0273 3851.3 1
160.0757 4749.9 2
161.0711 4336 2
162.0186 9022.5 4
162.0551 10850.5 5
169.0398 14211.5 7
169.0759 4520.7 2
171.0554 39109.8 20
171.0764 201788.1 104
172.0393 6971.1 3
172.0476 4015.1 2
172.0633 3009.4 1
173.047 6588.6 3
174.0426 5115.8 2
174.0552 11022.9 5
175.0502 28329.6 14
176.0341 30414.5 15
176.0709 5581.8 2
177.044 3098.6 1
180.0556 3207.1 1
183.0556 3802.3 1
184.027 6676.2 3
185.0348 5110.9 2
185.071 22212.7 11
185.0921 9268.6 4
186.0186 9513.9 4
186.0552 14329.3 7
187.05 12310.6 6
188.0581 24425 12
188.0704 6232.3 3
189.0421 5217.9 2
189.0659 8288.2 4
190.05 7462.2 3
195.0551 3536.4 1
196.0507 3248.4 1
196.0632 3291.1 1
197.0347 4549 2
197.0712 6459.2 3
198.0425 11607.3 5
198.0665 4726.6 2
199.0502 80789.7 41
200.034 7986.6 4
200.0582 5196.8 2
200.0817 3782.6 1
201.0659 15391.3 7
202.0376 3006.9 1
203.0449 3425.7 1
203.0814 5680 2
204.0656 5285.5 2
207.0767 26859.4 13
209.0583 4628.8 2
211.0505 6497.2 3
212.082 10089 5
213.0297 3632.7 1
213.0653 15008.3 7
215.045 110586.9 57
216.0529 23225.1 11
217.0609 21613.8 11
218.0448 18664.3 9
219.04 26943.5 13
224.0456 3787.8 1
224.0581 3667.6 1
224.0699 5295.9 2
224.0815 7225.9 3
225.0656 8008.1 4
226.0609 21937.5 11
227.045 7527.1 3
228.0763 6021.6 3
229.0607 23411.2 12
230.0684 4786.7 2
230.0926 7799.3 4
231.0764 27294.2 14
232.0481 13985.7 7
232.0603 7661.9 3
237.0532 7023.4 3
238.0612 7671.8 3
239.0456 5984.2 3
239.0688 6442 3
240.0401 4474.3 2
240.0529 6390.4 3
240.0771 7284 3
241.048 14712.2 7
241.0605 3441.9 1
242.0322 8057.3 4
242.0553 13306.4 6
243.04 1032927.8 533
244.1083 5727.5 2
245.0561 7726 3
245.092 24898.6 12
247.0726 3685 1
249.0874 6900.2 3
250.0609 12121.6 6
251.0565 4591.7 2
251.0688 5875.2 3
252.0532 8966.6 4
252.0766 30749.6 15
253.0482 4336.4 2
253.0609 20322.4 10
254.056 5225.2 2
255.0769 5266.9 2
256.0482 3104.3 1
256.0715 33799.7 17
257.0557 84600.8 43
259.0712 5016.4 2
260.0427 16314.6 8
261.0506 683192.1 352
263.0559 4122 2
263.1025 21454.8 11
264.04 5149.5 2
264.0639 18613.5 9
265.0481 26682.9 13
265.0722 7022.6 3
266.0563 9856.5 5
267.0398 32810.6 16
268.0352 15400.2 7
268.0717 16467 8
269.0797 10765.6 5
272.0665 6164.4 3
274.0818 17621.2 9
275.0662 1934269.5 999
278.0572 2986 1
280.0717 116515.7 60
281.0554 22846.7 11
283.059 7048 3
284.0435 3453.6 1
284.0665 4215.7 2
285.0504 27454 14
288.098 52066.7 26
289.0818 225658.2 116
293.0667 4097.5 2
294.0515 18859.1 9
296.0668 20059 10
298.0831 7185.2 3
300.0615 36219.5 18
300.0965 6506.7 3
307.0943 58948.7 30
309.0381 9516.1 4
312.098 94869.5 48
314.0775 23507 12
321.0622 7602.2 3
321.1086 5789.7 2
322.0693 29164.3 15
323.0775 18389.2 9
324.0615 236689.5 122
330.1074 4053.7 2
337.0928 33005.4 17
342.0727 19045.9 9
342.1084 36743.2 18
343.1165 9294.1 4
345.1201 6759.4 3
355.1028 5755 2
356.0877 9843.2 5
366.0596 43099.6 22
369.1194 7674.8 3
370.1032 79572.7 41
381.0831 112248 57
413.1096 52846.9 27
//
