ACCESSION: MSBNK-Eawag-EQ01128404
RECORD_TITLE: Neburon; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11284

CH$NAME: Neburon
CH$NAME: 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₆Cl₂N₂O
CH$EXACT_MASS: 274.0640
CH$SMILES: CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
CH$LINK: CAS 555-37-3
CH$LINK: CHEBI 7491
CH$LINK: KEGG C11188
CH$LINK: PUBCHEM CID:11145
CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10672

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.696 min

MS$FOCUSED_ION: BASE_PEAK 289.1021
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0712
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0a4i-9000000000-88e29150a2ade17b49ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.6
  58.0287 C2H4NO+ 1 58.0287 -0.46
  78.9944 C2H4ClO+ 1 78.9945 -0.92
  88.112 C5H14N+ 1 88.1121 -0.63
  114.0915 C6H12NO+ 2 114.0913 1.64
  159.9713 C6H4Cl2N+ 2 159.9715 -1.24
  187.9667 C7H4Cl2NO+ 1 187.9664 1.47
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0698 43162436 999
  58.0287 9382010 217
  78.9944 1612692.6 37
  88.112 12175133 281
  114.0915 1219881.4 28
  159.9713 2897369.2 67
  187.9667 835052.4 19
//