ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID1024413

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//