ACCESSION: MSBNK-Athens_Univ-AU269506
RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-QTOF; MS2; CE: Ramp 19.2-28.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.2-28.7 eV
AC$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 11.402 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$FOCUSED_ION: BASE_PEAK 102.1287
MS$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$SPLASH: splash10-03di-0190000000-9e20d7d40cc4f6d185d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.27
  168.0787 C12H10N+ 1 168.0808 -12.43
  178.0642 C13H8N+ 1 178.0651 -5.18
  179.0708 C13H9N+ 1 179.073 -11.84
  180.0795 C13H10N+ 1 180.0808 -6.98
  181.0833 C12[13]CH10N+ 1 181.0847 -7.58
  196.0748 C13H10NO+ 1 196.0757 -4.67
  197.082 C13H11NO+ 1 197.0835 -7.66
  214.0412 C13H9ClN+ 1 214.0418 -2.62
  215.0444 C12[13]CH9ClN+ 1 215.0457 -6.12
  216.0386 C13H9[37]ClN+ 1 216.0394 -3.63
  217.0408 C13H10ClO+ 1 217.0415 -2.96
  232.0515 C13H11ClNO+ 1 232.0524 -3.6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.0651 888 9
  168.0787 616 6
  178.0642 2972 30
  179.0708 2272 23
  180.0795 10400 108
  181.0833 1412 14
  196.0748 2052 21
  197.082 1188 12
  214.0412 95848 999
  215.0444 14628 152
  216.0386 30804 321
  217.0408 2680 27
  232.0515 604 6
//