ACCESSION: MSBNK-LCSB-LU081502
RECORD_TITLE: Pyrinuron; 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 815
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6171
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6170
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pyrinuron
CH$NAME: Pyriminil
CH$NAME: 1-(4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₂N₄O₃
CH$EXACT_MASS: 272.0909
CH$SMILES: [O-][N+](=O)C1=CC=C(NC(=O)NCC2=CC=CN=C2)C=C1
CH$IUPAC: InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)
CH$LINK: CAS 53558-25-1
CH$LINK: PUBCHEM CID:40813
CH$LINK: INCHIKEY CLKZWXHKFXZIMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37276

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 11.686 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 273.0982
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2247203.375
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$SPLASH: splash10-0079-0970000000-b58f1204cba76614b061
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0493 C5H6N+ 1 80.0495 -1.99
  92.0495 C6H6N+ 1 92.0495 -0.15
  93.057 C6H7N+ 1 93.0573 -3
  109.076 C6H9N2+ 1 109.076 0.19
  110.06 C6H8NO+ 2 110.06 -0.14
  122.0475 C6H6N2O+ 1 122.0475 0.41
  135.0552 C7H7N2O+ 1 135.0553 -0.33
  139.0502 C6H7N2O2+ 1 139.0502 -0.3
  227.1051 C13H13N3O+ 1 227.1053 -1.06
  242.0923 C13H12N3O2+ 1 242.0924 -0.51
  273.0982 C13H13N4O3+ 1 273.0982 -0.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  80.0493 4369.5 3
  92.0495 21726.5 15
  93.057 10896.1 7
  109.076 131154.8 91
  110.06 2611 1
  122.0475 33521.8 23
  135.0552 1438698.2 999
  139.0502 65869.4 45
  227.1051 6739.7 4
  242.0923 3386.8 2
  273.0982 1425492.6 989
//