ACCESSION: MSBNK-LCSB-LU016254
RECORD_TITLE: Bispyribac; LC-ESI-QFT; MS2; CE: 60; 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 4236
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4234
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6284631.71875
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$SPLASH: splash10-0690-9800000000-c27df9ed2df7555391d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0348 C3H4N- 1 54.0349 -1.43
  64.0067 C3N2- 1 64.0067 -0.3
  65.0146 C3HN2- 1 65.0145 1.01
  65.9985 C3NO- 1 65.9985 0.16
  79.0302 C4H3N2- 1 79.0302 0.38
  87.0563 C3H7N2O- 1 87.0564 -0.63
  91.0189 C6H3O- 2 91.0189 -0.14
  97.017 C4H3NO2- 2 97.0169 0.55
  98.0249 C4H4NO2- 1 98.0248 1.31
  109.0042 C4HN2O2- 1 109.0044 -1.41
  110.0122 C4H2N2O2- 1 110.0122 0.3
  123.0199 C5H3N2O2- 1 123.02 -0.87
  125.0356 C5H5N2O2- 1 125.0357 -0.37
  135.0202 C6H3N2O2- 1 135.02 1.24
  136.0278 C6H4N2O2- 1 136.0278 -0.2
  140.0228 C5H4N2O3- 1 140.0227 0.17
  155.0462 C6H7N2O3- 1 155.0462 0.03
  164.0228 C7H4N2O3- 1 164.0227 0.2
  179.0463 C8H7N2O3- 2 179.0462 0.27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  54.0348 3679.8 24
  64.0067 6518.4 44
  65.0146 6138.5 41
  65.9985 147939.5 999
  79.0302 72180 487
  87.0563 4964.8 33
  91.0189 9310.4 62
  97.017 7676.5 51
  98.0249 5431.4 36
  109.0042 3356 22
  110.0122 3112.7 21
  123.0199 3821.1 25
  125.0356 24539.1 165
  135.0202 3302.7 22
  136.0278 6486.8 43
  140.0228 33200 224
  155.0462 142500.1 962
  164.0228 7297.9 49
  179.0463 8866.1 59
//