ACCESSION: MSBNK-Athens_Univ-AU269503
RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.378 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$SPLASH: splash10-03di-0390000000-bc2a4d107d532f6e6dac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0532 C12H7+ 1 151.0542 -6.91
  152.0601 C12H8+ 1 152.0621 -12.96
  167.0709 C12H9N+ 1 167.073 -11.98
  168.079 C12H10N+ 1 168.0808 -10.51
  169.0637 C12H9O+ 1 169.0648 -6.61
  169.0869 C12H11N+ 1 169.0886 -10.2
  177.0564 C13H7N+ 1 177.0573 -5.25
  178.064 C13H8N+ 1 178.0651 -6.52
  179.0708 C13H9N+ 1 179.073 -11.95
  180.0793 C13H10N+ 1 180.0808 -8.38
  181.083 C12[13]CH10N+ 1 181.0847 -9.09
  196.0746 C13H10NO+ 1 196.0757 -5.61
  197.0811 C12[13]CH10NO+ 1 197.0796 7.39
  214.041 C13H9ClN+ 1 214.0418 -3.6
  215.0444 C12[13]CH9ClN+ 1 215.0457 -6.06
  216.0382 C13H9[37]ClN+ 1 216.0394 -5.72
  217.0405 C13H10ClO+ 1 217.0415 -4.36
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  151.0532 1328 14
  152.0601 504 5
  167.0709 1068 11
  168.079 1984 21
  169.0637 2656 28
  169.0869 660 7
  177.0564 2268 24
  178.064 12560 134
  179.0708 10512 112
  180.0793 18740 200
  181.083 2540 27
  196.0746 4576 49
  197.0811 816 8
  214.041 93152 999
  215.0444 17476 187
  216.0382 28368 304
  217.0405 3692 39
//