ACCESSION: MSBNK-Eawag-EQ01128456
RECORD_TITLE: Neburon; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0592-0900000000-fb0bb534ea91f374ec2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.9644 C4ClO- 2 98.9643 1.12
  113.9988 C4H3ClN2- 2 113.999 -2.09
  121.9803 C6HClN- 1 121.9803 -0.35
  123.9958 C6H3ClN- 2 123.996 -0.9
  149.9751 C7HClNO- 2 149.9752 -0.84
  159.9727 C6H4Cl2N- 2 159.9726 0.2
  185.952 C7H2Cl2NO- 1 185.9519 0.82
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  98.9644 466153.5 136
  113.9988 506147.7 147
  121.9803 1139636.8 333
  123.9958 690224 201
  149.9751 3108606.5 908
  159.9727 3416936.5 999
  185.952 562207.6 164
//