ACCESSION: MSBNK-Eawag-EQ01128406
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302
AC$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$SPLASH: splash10-0a4i-9100000000-5b1f3be20fea10e5233f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.34
  58.0287 C2H4NO+ 1 58.0287 -0.2
  78.9943 C2H4ClO+ 1 78.9945 -3.33
  88.1123 C5H14N+ 1 88.1121 2.57
  127.0184 C6H6ClN+ 2 127.0183 0.32
  132.9608 C5H3Cl2+ 1 132.9606 0.93
  159.9716 C6H4Cl2N+ 2 159.9715 0.38
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0699 18622438 999
  58.0287 7009824.5 376
  78.9943 3970622.5 213
  88.1123 1005698.4 53
  127.0184 1138887.9 61
  132.9608 1202481.9 64
  159.9716 2674148 143
//