ACCESSION: MSBNK-LCSB-LU019651
RECORD_TITLE: Buturon; LC-ESI-QFT; MS2; CE: 15; 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 196
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4000
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3997
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Buturon
CH$NAME: 1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃ClN₂O
CH$EXACT_MASS: 236.0716
CH$SMILES: CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)
CH$LINK: CAS 3766-60-7
CH$LINK: CHEBI 82199
CH$LINK: KEGG C19074
CH$LINK: PUBCHEM CID:19587
CH$LINK: INCHIKEY BYYMILHAKOURNM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18451

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.550 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 235.0644
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 794622.6870117
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$SPLASH: splash10-004r-2960000000-ce77430da05f10bef8ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0662 C5H8N- 1 82.0662 -0.05
  96.0455 C5H6NO- 2 96.0455 -0.23
  108.0454 C6H6NO- 2 108.0455 -1.06
  126.0116 C6H5ClN- 2 126.0116 -0.03
  151.9908 C7H3ClNO- 1 151.9909 -0.61
  153.0224 C7H6ClN2- 2 153.0225 -0.92
  166.0429 C9H9ClN- 2 166.0429 0.01
  178.0429 C10H9ClN- 1 178.0429 0.15
  194.0378 C10H9ClNO- 1 194.0378 0.05
  220.041 C11H9ClN2O- 1 220.0409 0.43
  235.0644 C12H12ClN2O- 1 235.0644 -0.04
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  82.0662 28353.5 190
  96.0455 14947.8 100
  108.0454 9026.1 60
  126.0116 148874.3 999
  151.9908 5636.9 37
  153.0224 3811.8 25
  166.0429 8577.6 57
  178.0429 5210 34
  194.0378 3332.3 22
  220.041 4811.7 32
  235.0644 126528.8 849
//