MassBank Record: UF413118



 Chlormequat; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF413118
RECORD_TITLE: Chlormequat; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M]+
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
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4131

CH$NAME: Chlormequat CH$NAME: 2-chloroethyl(trimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C5H13ClN CH$EXACT_MASS: 122.0737 CH$SMILES: C[N+](C)(C)CCCl CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 999-81-5 CH$LINK: CHEBI 81850 CH$LINK: KEGG C18585 CH$LINK: PUBCHEM CID:13837 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13237
AC$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 80 (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$CHROMATOGRAPHY: RETENTION_TIME 2.215 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.003 MS$FOCUSED_ION: PRECURSOR_M/Z 122.0731 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ 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: splash10-00di-0900000000-1ba033db9c9a8d7ac478 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.0736 C5H13ClN+ 1 122.0731 4.31 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 122.0736 559445.1 999 //