ACCESSION: MSBNK-LCSB-LU016252
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 4218
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4215
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 NEGATIVE
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 17.312 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 429.1052
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5544491.419434
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$SPLASH: splash10-0a4i-0900000000-1a42345f6d3d7a0f0ea0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.18
  79.0302 C4H3N2- 1 79.0302 0.67
  91.0188 C6H3O- 2 91.0189 -1.73
  98.0249 C4H4NO2- 1 98.0248 1.31
  125.0359 C5H5N2O2- 1 125.0357 2.31
  135.0088 C7H3O3- 2 135.0088 0.13
  140.0228 C5H4N2O3- 1 140.0227 0.39
  155.0463 C6H7N2O3- 1 155.0462 0.42
  164.0228 C7H4N2O3- 1 164.0227 0.1
  179.0463 C8H7N2O3- 2 179.0462 0.36
  341.1249 C17H17N4O4- 1 341.1255 -1.86
  385.1157 C18H17N4O6- 1 385.1154 0.97
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.9985 8346.6 16
  79.0302 11388.7 22
  91.0188 3663 7
  98.0249 2597.1 5
  125.0359 1928.4 3
  135.0088 21460.1 43
  140.0228 5368.1 10
  155.0463 495697.8 999
  164.0228 2942.2 5
  179.0463 133940.2 269
  341.1249 3729.6 7
  385.1157 44011.2 88
//