ACCESSION: MSBNK-Athens_Univ-AU269502
RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2695

CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde
CH$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: 231.0450916
CH$SMILES: ClC1=CC=CC=C1NC1=C(C=O)C=CC=C1
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.388 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 277.0774
MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03xr-0190000000-5d647f7ee1a82188456c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.0885 C12H11N+ 1 169.0886 -0.52
  178.0647 C13H8N+ 1 178.0651 -2.31
  179.07 C13H9N+ 1 179.073 -16.38
  180.0796 C13H10N+ 1 180.0808 -6.67
  181.0836 C12[13]CH10N+ 1 181.0847 -5.96
  196.0757 C13H10NO+ 1 196.0757 0.07
  197.0829 C13H11NO+ 1 197.0835 -2.99
  214.0413 C13H9ClN+ 1 214.0418 -2.56
  215.0443 C12[13]CH9ClN+ 1 215.0457 -6.35
  216.0391 C13H9[37]ClN+ 1 216.0394 -1.55
  217.041 C13H10ClO+ 1 217.0415 -2.06
  232.051 C13H11ClNO+ 1 232.0524 -6.01
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  169.0885 484 5
  178.0647 1000 10
  179.07 1056 11
  180.0796 9680 106
  181.0836 1596 17
  196.0757 1612 17
  197.0829 684 7
  214.0413 91108 999
  215.0443 16184 177
  216.0391 29504 323
  217.041 3020 33
  232.051 656 7
//