ACCESSION: MSBNK-Eawag-EQ01099905
RECORD_TITLE: 4-Chloro-N,N-Dimethylbenzamide; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000i-1900000000-62bc44be58a3f4456531
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.28
  75.0229 C6H3+ 1 75.0229 -0.26
  86.9997 C4H4Cl+ 1 86.9996 1.2
  93.0335 C6H5O+ 1 93.0335 0.14
  110.9995 C6H4Cl+ 1 110.9996 -0.9
  111.0442 C3H10ClNO+ 1 111.0445 -3.18
  129.0102 C6H6ClO+ 1 129.0102 0.26
  138.9947 C7H4ClO+ 1 138.9945 0.96
  139.0056 C9HNO+ 1 139.0053 2.25
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0444 13173965 268
  75.0229 1695804.1 34
  86.9997 1632173.9 33
  93.0335 934730.7 19
  110.9995 1557629 31
  111.0442 962202 19
  129.0102 13840655 282
  138.9947 48985716 999
  139.0056 25098652 511
//