ACCESSION: MSBNK-UFZ-WANA019513D9F1PH
RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 231.04509162
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.387 min

MS$FOCUSED_ION: BASE_PEAK 116.9862
MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1211254.62
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 3.11.2

PK$SPLASH: splash10-03di-0090000000-8a9b4783c1b42143ce4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.0888 C12H11N+ 1 169.0886 1.23
  178.0654 C13H8N+ 1 178.0651 1.64
  180.0814 C13H10N+ 1 180.0808 3.25
  196.0763 C13H10NO+ 1 196.0757 3.19
  197.0845 C13H11NO+ 1 197.0835 4.81
  214.0424 C13H9ClN+ 1 214.0418 2.89
  232.0533 C13H11ClNO+ 1 232.0524 3.9
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  169.0888 1359.7 1
  178.0654 1762.3 2
  180.0814 61900.3 70
  196.0763 8551.3 9
  197.0845 4225.9 4
  214.0424 876112.9 999
  232.0533 2423.4 2
//