ACCESSION: MSBNK-Athens_Univ-AU269504
RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 11.361 min
AC$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 277.0775
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$SPLASH: splash10-01t9-0930000000-8c7be2b6f4f1bca59388
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
150.0449 C12H6+ 1 150.0464 -9.77
151.0532 C12H7+ 1 151.0542 -6.54
152.059 C12H8+ 1 152.0621 -19.85
154.0638 C11H8N+ 1 154.0651 -8.87
167.0709 C12H9N+ 1 167.073 -12.46
168.0788 C12H10N+ 1 168.0808 -11.77
169.0641 C12H9O+ 1 169.0648 -3.85
169.0848 C12H11N+ 1 169.0886 -22.29
170.0658 C11[13]CH9O+ 1 170.0687 -17.13
177.056 C13H7N+ 1 177.0573 -7.32
178.064 C13H8N+ 1 178.0651 -6.6
179.071 C13H9N+ 1 179.073 -10.98
180.0792 C13H10N+ 1 180.0808 -8.56
181.083 C12[13]CH10N+ 1 181.0847 -9.55
182.0849 C11[13]C2H10N+ 1 182.088 -17.24
194.0581 C13H8NO+ 1 194.06 -10.17
195.0671 C13H9NO+ 1 195.0679 -4.08
196.0752 C13H10NO+ 1 196.0757 -2.62
197.0788 C12[13]CH10NO+ 1 197.0796 -4.16
204.0536 C12H11ClN+ 1 204.0575 -19.11
213.0333 C13H8ClN+ 1 213.034 -3.17
214.0408 C13H9ClN+ 1 214.0418 -4.7
215.0435 C12[13]CH9ClN+ 1 215.0457 -10.42
216.0378 C13H9[37]ClN+ 1 216.0394 -7.43
217.0412 C13H10ClO+ 1 217.0415 -1.3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
150.0449 1860 50
151.0532 8384 229
152.059 2036 55
154.0638 636 17
167.0709 2852 77
168.0788 4256 116
169.0641 12984 354
169.0848 1032 28
170.0658 1680 45
177.056 12928 353
178.064 27776 759
179.071 28988 792
180.0792 27932 763
181.083 3560 97
182.0849 344 9
194.0581 580 15
195.0671 480 13
196.0752 5768 157
197.0788 776 21
204.0536 720 19
213.0333 584 15
214.0408 36544 999
215.0435 6608 180
216.0378 12128 331
217.0412 1316 35
//
