ACCESSION: MSBNK-Eawag-EQ01134701
RECORD_TITLE: 3,5-Dichloroaniline; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11347

CH$NAME: 3,5-Dichloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅Cl₂N
CH$EXACT_MASS: 160.9799
CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N
CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
CH$LINK: CAS 626-43-7
CH$LINK: CHEBI 19904
CH$LINK: PUBCHEM CID:12281
CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11778

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-186
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.585 min

MS$FOCUSED_ION: BASE_PEAK 240.0785
MS$FOCUSED_ION: PRECURSOR_M/Z 161.9872
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 3.11.0.1

PK$SPLASH: splash10-03di-0900000000-883888c118ce70e0f334
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
161.9872 C6H6Cl2N+ 1 161.9872 -0.03
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
161.9872 1738030.5 999
//