ACCESSION: MSBNK-Eawag-EQ01099902
RECORD_TITLE: 4-Chloro-N,N-Dimethylbenzamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10999

CH$NAME: 4-Chloro-N,N-Dimethylbenzamide
CH$NAME: 4-chloranyl-N,N-dimethyl-benzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀ClNO
CH$EXACT_MASS: 183.0450916
CH$SMILES: CN(C)C(=O)C1=CC=C(C=C1)Cl
CH$IUPAC: InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3
CH$LINK: CAS 14062-80-7
CH$LINK: PUBCHEM CID:84180
CH$LINK: INCHIKEY FARSXMMESQDZMY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75942

AC$INSTRUMENT: Q Exactive
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.569 min

MS$FOCUSED_ION: BASE_PEAK 184.0527
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 280565066.82
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 3.15.1.1

PK$SPLASH: splash10-001r-0900000000-d773d63ae02ddf614b59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.28
  138.9946 C7H4ClO+ 1 138.9945 0.85
  184.0525 C9H11ClNO+ 1 184.0524 0.68
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  72.0444 3502271.2 65
  138.9946 44972600 844
  184.0525 53181928 999
//