MassBank Record: SM801601



 2`-Methylacetanilide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM801601
RECORD_TITLE: 2`-Methylacetanilide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8016

CH$NAME: 2`-Methylacetanilide CH$NAME: o-Acetotoluidide CH$NAME: N-(2-methylphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H11NO CH$EXACT_MASS: 149.08406 CH$SMILES: CC(=O)NC1=C(C)C=CC=C1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 120-66-1 CH$LINK: PUBCHEM CID:8443 CH$LINK: INCHIKEY BPEXTIMJLDWDTL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10298354
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.187 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 150.0911 MS$FOCUSED_ION: PRECURSOR_M/Z 150.0913 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 2.3.1
PK$SPLASH: splash10-0pb9-0900000000-a97e87c4e92c798b2d7f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0388 C5H5+ 1 65.0386 3.56 91.0541 C7H7+ 1 91.0542 -0.84 93.0573 C6H7N+ 1 93.0573 -0.42 106.0651 C7H8N+ 1 106.0651 -0.29 108.0807 C7H10N+ 1 108.0808 -0.34 109.0648 C7H9O+ 1 109.0648 -0.35 132.0807 C9H10N+ 1 132.0808 -0.55 150.0913 C9H12NO+ 1 150.0913 -0.07 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 65.0388 70315.6 1 91.0541 647150.4 9 93.0573 3851480.8 54 106.0651 71457.3 1 108.0807 70155752 999 109.0648 1406040.5 20 132.0807 649645.4 9 150.0913 53707396 764 //