ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER 26001359
CH$LINK: COMPTOX DTXSID20698322

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 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
//