MassBank Record: SM808401



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


ACCESSION: SM808401
RECORD_TITLE: Benzylamine; 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 8084

CH$NAME: Benzylamine CH$NAME: phenylmethanamine CH$NAME: phenylmethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H9N CH$EXACT_MASS: 107.07350 CH$SMILES: NCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 CH$LINK: CAS 100-46-9 CH$LINK: CHEBI 40538 CH$LINK: KEGG C15562 CH$LINK: PUBCHEM CID:7504 CH$LINK: INCHIKEY WGQKYBSKWIADBV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7223
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 0.437 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 122.0962 MS$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$SPLASH: splash10-0a4i-0900000000-de01e2fbc1afc209a498 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.63 67.0543 C5H7+ 1 67.0542 0.73 91.0542 C7H7+ 1 91.0542 -0.59 92.0495 C6H6N+ 1 92.0495 0.67 93.0571 C6H7N+ 1 93.0573 -2.3 107.073 C7H9N+ 1 107.073 0.86 108.0807 C7H10N+ 1 108.0808 -0.76 110.06 C6H8NO+ 1 110.06 -0.52 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 65.0386 2049406.9 2 67.0543 5668716 7 91.0542 65472456 85 92.0495 1067951.2 1 93.0571 1778236.2 2 107.073 1010293.4 1 108.0807 767106880 999 110.06 3063149.5 3 //