MassBank Record: SM812601



 N-Methylaniline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM812601
RECORD_TITLE: N-Methylaniline; 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 8126

CH$NAME: N-Methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H9N CH$EXACT_MASS: 107.07350 CH$SMILES: CNC1=CC=CC=C1 CH$IUPAC: InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 CH$LINK: CAS 100-61-8 CH$LINK: CHEBI 15733 CH$LINK: KEGG C02299 CH$LINK: PUBCHEM CID:7515 CH$LINK: INCHIKEY AFBPFSWMIHJQDM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7234
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 0.476 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 152.1432 MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 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$SPLASH: splash10-052f-9800000000-abdf405408a9ef724d9e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 66.0465 C5H6+ 1 66.0464 0.91 80.0495 C5H6N+ 1 80.0495 -0.09 91.0542 C7H7+ 1 91.0542 0.08 92.0494 C6H6N+ 1 92.0495 -1.15 93.0573 C6H7N+ 1 93.0573 -0.25 108.0807 C7H10N+ 1 108.0808 -0.27 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 66.0465 365356.3 1 80.0495 273147 1 91.0542 1305723.6 6 92.0494 346960.2 1 93.0573 202538224 999 108.0807 197660144 974 //