MassBank Record: UF413801



 4-Chloroaniline; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF413801
RECORD_TITLE: 4-Chloroaniline; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4138

CH$NAME: 4-Chloroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6ClN CH$EXACT_MASS: 127.0189 CH$SMILES: NC1=CC=C(Cl)C=C1 CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 CH$LINK: CAS 106-47-8 CH$LINK: CHEBI 20331 CH$LINK: KEGG C14450 CH$LINK: PUBCHEM CID:7812 CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13869339
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.827 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1333 MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-gz00000000-284507ea801ceb016428 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0499 C6H6N+ 1 92.0495 4.15 93.0576 C6H7N+ 1 93.0573 3.04 110.9997 C6H4Cl+ 1 110.9996 0.46 127.0186 C6H6ClN+ 1 127.0183 2.32 128.0266 C6H7ClN+ 1 128.0262 3.11 139.0063 C6H4ClN2+ 1 139.0058 4.22 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 92.0499 6715.3 6 93.0576 490147.1 486 110.9997 3685.1 3 127.0186 2266.1 2 128.0266 1006314.4 999 139.0063 41318.3 41 //