ACCESSION: MSBNK-LCSB-LU016255
RECORD_TITLE: Bispyribac; LC-ESI-QFT; MS2; CE: 75; 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 4239
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4235
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 5808932.686035
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$SPLASH: splash10-014i-9200000000-e9f9d5d39ddb739f15d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 0.41
  65.0145 C3HN2- 1 65.0145 0.19
  65.9986 C3NO- 1 65.9985 0.51
  79.0302 C4H3N2- 1 79.0302 0.77
  87.0564 C3H7N2O- 1 87.0564 0.51
  91.0189 C6H3O- 2 91.0189 0.12
  97.0169 C4H3NO2- 2 97.0169 -0.47
  98.0248 C4H4NO2- 2 98.0248 0.77
  109.0042 C4HN2O2- 1 109.0044 -0.99
  110.0122 C4H2N2O2- 1 110.0122 -0.04
  125.0356 C5H5N2O2- 1 125.0357 -0.74
  136.0276 C6H4N2O2- 1 136.0278 -1.88
  140.0228 C5H4N2O3- 1 140.0227 0.72
  155.0463 C6H7N2O3- 1 155.0462 0.32
  164.0232 C7H4N2O3- 2 164.0227 2.71
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  64.0067 11400.6 55
  65.0145 6535.9 31
  65.9986 205166 999
  79.0302 48638.4 236
  87.0564 2094.7 10
  91.0189 5388 26
  97.0169 8354.6 40
  98.0248 2698.8 13
  109.0042 5022.7 24
  110.0122 4257.1 20
  125.0356 16849 82
  136.0276 2585.4 12
  140.0228 15091.1 73
  155.0463 37607.7 183
  164.0232 2636.2 12
//