ACCESSION: MSBNK-CASMI_2016-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, 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 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
CH$LINK: COMPTOX DTXSID9021841

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 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
//