MassBank Record: AU242301



 Quaternium-15 (free base); LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU242301
RECORD_TITLE: Quaternium-15 (free base); LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
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 2423

CH$NAME: Quaternium-15 (free base) CH$NAME: Chloroallyl methenamine CH$NAME: 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1^{3,7}]decane CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: [C9H16ClN4]+ CH$EXACT_MASS: 215.1063492 CH$SMILES: Cl\C=C/C[N+]12CN3CN(CN(C3)C1)C2 CH$IUPAC: InChI=1S/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1/b2-1- CH$LINK: PUBCHEM CID:5846454 CH$LINK: INCHIKEY LDLCEGCJYSDJLX-UPHRSURJSA-N CH$LINK: CHEMSPIDER 4721001 CH$LINK: COMPTOX DTXSID1047992
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 8.240 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$FOCUSED_ION: BASE_PEAK 216.1947 MS$FOCUSED_ION: PRECURSOR_M/Z 216.1136 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-05dl-0900000000-c40c3a16a4641d7b6ab1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.1163 C9H15+ 1 123.1168 -4.25 125.0954 C6H11N3+ 2 125.0947 4.91 143.1034 C3H16ClN4+ 1 143.1058 -16.87 157.0817 C9H14Cl+ 1 157.0779 24.29 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 123.1163 472 830 125.0954 568 999 143.1034 448 787 157.0817 300 527 //