ACCESSION: MSBNK-UFZ-UF413117
RECORD_TITLE: Chlormequat; LC-ESI-ITFT; MS2; CE: 55; 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$LINK: CHEMSPIDER 13237
CH$LINK: COMPTOX DTXSID4048064

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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 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 4.06
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
122.0736 967825.8 999
//