ACCESSION: MSBNK-LCSB-LU019652
RECORD_TITLE: Buturon; 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 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 4010
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4007
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 780254.8432617
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$SPLASH: splash10-004i-1910000000-c6af674959c8e0d678e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0662 C5H8N- 1 82.0662 0.23
  96.0455 C5H6NO- 2 96.0455 0.32
  108.0455 C6H6NO- 2 108.0455 0.07
  123.0565 C6H7N2O- 2 123.0564 0.92
  126.0116 C6H5ClN- 2 126.0116 -0.09
  137.0165 C8H6Cl- 2 137.0164 0.92
  151.991 C7H3ClNO- 1 151.9909 0.79
  153.0224 C7H6ClN2- 2 153.0225 -0.53
  166.0428 C9H9ClN- 2 166.0429 -0.36
  178.0427 C10H9ClN- 1 178.0429 -0.88
  194.0377 C10H9ClNO- 1 194.0378 -0.66
  220.0411 C11H9ClN2O- 1 220.0409 0.78
  235.0643 C12H12ClN2O- 1 235.0644 -0.3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  82.0662 17933.4 110
  96.0455 14969.9 92
  108.0455 5839.2 35
  123.0565 3054.9 18
  126.0116 162296.3 999
  137.0165 3064.8 18
  151.991 3516.9 21
  153.0224 4716.3 29
  166.0428 12247.7 75
  178.0427 3174 19
  194.0377 3177.3 19
  220.0411 6021.8 37
  235.0643 32114.3 197
//