ACCESSION: MSBNK-Eawag-EQ01128454
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$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 10.685 min

MS$FOCUSED_ION: BASE_PEAK 273.0567
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0567
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$SPLASH: splash10-0a4i-0900000000-c1e0a63fde6d0e18b02b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.98 C6HClN- 1 121.9803 -2.72
  123.9961 C6H3ClN- 2 123.996 0.82
  149.9752 C7HClNO- 2 149.9752 -0.23
  159.9726 C6H4Cl2N- 2 159.9726 -0.18
  185.9518 C7H2Cl2NO- 1 185.9519 -0.49
  273.0573 C12H15Cl2N2O- 1 273.0567 2.39
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  121.98 165163.8 4
  123.9961 321457.8 9
  149.9752 6286780.5 185
  159.9726 33791288 999
  185.9518 12190183 360
  273.0573 814528.6 24
//