ACCESSION: MSBNK-LCSB-LU041054
RECORD_TITLE: N-(3-Chloro-4-methylphenyl)acetamide; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 410
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4341
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4338
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N-(3-Chloro-4-methylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀ClNO
CH$EXACT_MASS: 183.0451
CH$SMILES: CC(=O)NC1=CC(Cl)=C(C)C=C1
CH$IUPAC: InChI=1S/C9H10ClNO/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,1-2H3,(H,11,12)
CH$LINK: CAS 7149-79-3
CH$LINK: PUBCHEM CID:23537
CH$LINK: INCHIKEY IGLVCWPPISIXPR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22007

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.441 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 197.0204
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0378
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2714830.529785
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 2.99.2

PK$SPLASH: splash10-0006-0900000000-013882398ae1a07486be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0268 C5H4O- 2 80.0268 0.23
  108.0218 C3H7ClNO- 1 108.0222 -3.32
  140.0273 C7H7ClN- 1 140.0273 0.67
  146.0612 C9H8NO- 1 146.0611 0.66
  182.0379 C9H9ClNO- 1 182.0378 0.52
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  80.0268 2774.3 42
  108.0218 7441.7 114
  140.0273 64960.7 999
  146.0612 12039.1 185
  182.0379 27525.2 423
//