ACCESSION: MSBNK-LCSB-LU016202
RECORD_TITLE: Bispyribac; LC-ESI-QFT; MS2; CE: 30; 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 9031
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9028
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10728198.25
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: splash10-004i-0091200000-fdc8f3d4a3e2ad6024a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0443 C3H6NO+ 1 72.0444 -1.41
114.055 C5H8NO2+ 2 114.055 -0.02
116.0343 C4H6NO3+ 2 116.0342 0.52
119.0128 C7H3O2+ 2 119.0128 0.12
125.0353 C5H5N2O2+ 1 125.0346 5.65
126.0185 C5H4NO3+ 2 126.0186 -0.8
137.0234 C7H5O3+ 2 137.0233 0.62
139.0502 C6H7N2O2+ 1 139.0502 -0.13
140.0342 C6H6NO3+ 2 140.0342 -0.07
157.0608 C6H9N2O3+ 1 157.0608 0.37
171.0761 C7H11N2O3+ 2 171.0764 -1.7
176.0339 C9H6NO3+ 3 176.0342 -1.85
201.0248 C7H7NO6+ 3 201.0268 -9.96
216.0531 C11H8N2O3+ 3 216.0529 0.95
218.045 C11H8NO4+ 4 218.0448 1.16
231.0758 C12H11N2O3+ 4 231.0764 -2.66
243.0401 C12H7N2O4+ 3 243.04 0.21
249.0872 C12H13N2O4+ 3 249.087 1.06
256.0714 C13H10N3O3+ 4 256.0717 -0.95
257.056 C13H9N2O4+ 4 257.0557 1.41
260.0422 C12H8N2O5+ 4 260.0428 -2.22
261.0506 C12H9N2O5+ 3 261.0506 -0.14
263.1027 C13H15N2O4+ 4 263.1026 0.44
267.0402 C14H7N2O4+ 4 267.04 0.5
274.0818 C13H12N3O4+ 4 274.0822 -1.67
275.0662 C13H11N2O5+ 5 275.0662 -0.24
280.0714 C15H10N3O3+ 4 280.0717 -0.92
288.098 C14H14N3O4+ 5 288.0979 0.33
289.0818 C14H13N2O5+ 5 289.0819 -0.22
300.0616 C14H10N3O5+ 5 300.0615 0.42
312.0979 C16H14N3O4+ 4 312.0979 0.15
314.0769 C15H12N3O5+ 4 314.0771 -0.76
321.1095 C15H17N2O6+ 2 321.1081 4.17
324.0615 C16H10N3O5+ 4 324.0615 0.14
330.1081 C16H16N3O5+ 4 330.1084 -1.16
337.093 C17H13N4O4+ 4 337.0931 -0.3
342.0731 C18H14O7+ 3 342.0734 -0.86
343.1167 C17H17N3O5+ 3 343.1163 1.22
345.1201 C18H19NO6+ 3 345.1207 -1.85
355.1036 C17H15N4O5+ 3 355.1037 -0.22
356.088 C17H14N3O6+ 2 356.0877 0.71
366.0597 C17H10N4O6+ 2 366.0595 0.72
369.1194 C18H17N4O5+ 2 369.1193 0.02
370.1035 C18H16N3O6+ 1 370.1034 0.42
381.0831 C18H13N4O6+ 1 381.083 0.4
387.1295 C18H19N4O6+ 1 387.1299 -0.97
413.1094 C19H17N4O7+ 1 413.1092 0.53
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
72.0443 19892.9 3
114.055 8642.7 1
116.0343 30361.7 5
119.0128 63501.2 10
125.0353 8995.5 1
126.0185 12737.6 2
137.0234 10810.9 1
139.0502 126669.5 21
140.0342 48599 8
157.0608 202622.8 33
171.0761 17805.3 2
176.0339 16905.3 2
201.0248 7155.6 1
216.0531 6539 1
218.045 10470.3 1
231.0758 19917 3
243.0401 196724.1 32
249.0872 11731.5 1
256.0714 8270.7 1
257.056 14473.3 2
260.0422 13318.8 2
261.0506 117739.2 19
263.1027 20781.4 3
267.0402 6849.4 1
274.0818 14271 2
275.0662 6013065 999
280.0714 21473.7 3
288.098 71488.1 11
289.0818 225004.7 37
300.0616 92281.4 15
312.0979 52894.8 8
314.0769 47503.2 7
321.1095 6643.8 1
324.0615 97760.5 16
330.1081 6873 1
337.093 75627.5 12
342.0731 7075.2 1
343.1167 15971.6 2
345.1201 10940.5 1
355.1036 13399.1 2
356.088 43892.6 7
366.0597 12229.7 2
369.1194 36920.8 6
370.1035 83456.2 13
381.0831 454999.2 75
387.1295 37985.8 6
413.1094 1648787.1 273
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