ACCESSION: MSBNK-LCSB-LU016253
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 4222
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4220
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.312 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 6681524.280273
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$SPLASH: splash10-0a4i-2900000000-262af3c5574337c65722
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0348 C3H4N- 1 54.0349 -1.51
  64.0067 C3N2- 1 64.0067 -0.06
  65.0146 C3HN2- 1 65.0145 0.89
  65.9985 C3NO- 1 65.9985 -0.07
  79.0302 C4H3N2- 1 79.0302 0.48
  87.0564 C3H7N2O- 1 87.0564 0.24
  91.019 C6H3O- 1 91.0189 0.62
  97.017 C4H3NO2- 2 97.0169 0.79
  98.0248 C4H4NO2- 2 98.0248 0.53
  123.0198 C5H3N2O2- 1 123.02 -1.31
  125.0357 C5H5N2O2- 1 125.0357 0.42
  135.0088 C7H3O3- 2 135.0088 0.47
  135.0203 C6H3N2O2- 1 135.02 2.37
  136.0278 C6H4N2O2- 1 136.0278 -0.2
  140.0227 C5H4N2O3- 1 140.0227 0.07
  155.0463 C6H7N2O3- 1 155.0462 0.23
  164.0228 C7H4N2O3- 1 164.0227 0.38
  179.0463 C8H7N2O3- 2 179.0462 0.61
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  54.0348 3065.9 7
  64.0067 4108.7 9
  65.0146 2002.4 4
  65.9985 70721.3 168
  79.0302 55689.7 133
  87.0564 4009.3 9
  91.019 8979.2 21
  97.017 3948 9
  98.0248 4656.3 11
  123.0198 5347.3 12
  125.0357 21171.1 50
  135.0088 7160.6 17
  135.0203 1867.2 4
  136.0278 8238.4 19
  140.0227 32574.7 77
  155.0463 418214 999
  164.0228 12285 29
  179.0463 69084.9 165
//