ACCESSION: MSBNK-Athens_Univ-AU269505
RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 11.394 min
AC$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 277.0772
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$SPLASH: splash10-004i-0900000000-2af9dc635b30d6baa30a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0377 C10H5+ 1 125.0386 -7.03
127.0181 C6H6ClN+ 2 127.0183 -1.63
127.0529 C10H7+ 1 127.0542 -10.61
128.0495 C9H6N+ 1 128.0495 0.31
139.0537 C11H7+ 1 139.0542 -3.81
140.0468 C10H6N+ 1 140.0495 -19.1
145.0645 C10H9O+ 1 145.0648 -2.34
149.0383 C12H5+ 1 149.0386 -1.8
150.0452 C12H6+ 1 150.0464 -7.97
151.0527 C12H7+ 1 151.0542 -10.41
152.0599 C12H8+ 1 152.0621 -13.82
153.057 C11H7N+ 1 153.0573 -2.16
153.064 C11[13]CH8+ 1 153.066 -12.55
154.0641 C11H8N+ 1 154.0651 -6.54
166.0631 C12H8N+ 1 166.0651 -12.05
167.0478 C12H7O+ 2 167.0491 -8.09
167.0713 C12H9N+ 1 167.073 -9.63
168.079 C12H10N+ 1 168.0808 -10.34
169.0633 C12H9O+ 1 169.0648 -8.83
170.0646 C11[13]CH9O+ 1 170.0687 -23.83
176.0482 C13H6N+ 1 176.0495 -7.38
177.0563 C13H7N+ 1 177.0573 -5.56
178.0635 C13H8N+ 1 178.0651 -9.12
179.0708 C13H9N+ 1 179.073 -12.06
180.0792 C13H10N+ 1 180.0808 -8.78
181.0827 C12[13]CH10N+ 1 181.0847 -10.82
194.0581 C13H8NO+ 1 194.06 -9.79
195.0644 C13H9NO+ 1 195.0679 -17.88
196.0744 C13H10NO+ 1 196.0757 -6.55
197.0786 C12[13]CH10NO+ 1 197.0796 -4.8
204.0542 C12H11ClN+ 1 204.0575 -15.71
214.0409 C13H9ClN+ 1 214.0418 -4.29
215.0451 C12[13]CH9ClN+ 1 215.0457 -2.78
216.0371 C13H9[37]ClN+ 1 216.0394 -10.82
217.042 C13H10ClO+ 1 217.0415 2.51
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
125.0377 708 27
127.0181 376 14
127.0529 484 19
128.0495 432 17
139.0537 412 16
140.0468 388 15
145.0645 568 22
149.0383 480 18
150.0452 5280 208
151.0527 8228 325
152.0599 4836 191
153.057 820 32
153.064 864 34
154.0641 824 32
166.0631 892 35
167.0478 400 15
167.0713 5448 215
168.079 3140 124
169.0633 17224 680
170.0646 2124 83
176.0482 328 12
177.0563 25276 999
178.0635 17572 694
179.0708 21976 868
180.0792 17624 696
181.0827 2756 108
194.0581 1104 43
195.0644 564 22
196.0744 2620 103
197.0786 324 12
204.0542 1216 48
214.0409 5476 216
215.0451 800 31
216.0371 2160 85
217.042 468 18
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