MassBank Record: SM856602



 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM856602
RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; 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 8566

CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H10ClNO CH$EXACT_MASS: 231.04509 CH$SMILES: ClC1=CC=CC=C1NC1=CC=CC=C1C=O CH$IUPAC: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H CH$LINK: CAS 71758-44-6 CH$LINK: PUBCHEM CID:53423421 CH$LINK: INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 26001359
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.499 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.0523 MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524 MS$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: splash10-03di-0090000000-a0d3d61f173e5e21e00d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 168.0814 C12H10N+ 1 168.0808 3.54 178.0651 C13H8N+ 1 178.0651 -0.15 179.0728 C13H9N+ 1 179.073 -1.07 180.0807 C13H10N+ 1 180.0808 -0.54 196.0758 C13H10NO+ 1 196.0757 0.39 197.0843 C13H11NO+ 1 197.0835 3.97 213.0348 C13H8ClN+ 1 213.034 4.07 214.0417 C13H9ClN+ 1 214.0418 -0.63 232.0523 C13H11ClNO+ 1 232.0524 -0.13 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 168.0814 47719.6 1 178.0651 351636.7 9 179.0728 308190.4 8 180.0807 1288020 34 196.0758 236507.6 6 197.0843 153289.6 4 213.0348 44048.9 1 214.0417 37308196 999 232.0523 1745882.1 46 //