MassBank Record: AU237957



 Cyclamate; 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: AU237957
RECORD_TITLE: Cyclamate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 2379

CH$NAME: Cyclamate CH$NAME: Cyclamic acid CH$NAME: cyclohexylsulfamic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H13NO3S CH$EXACT_MASS: 179.0616143 CH$SMILES: OS(=O)(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 139-05-9 CH$LINK: CHEBI 15964 CH$LINK: KEGG D02442 CH$LINK: PUBCHEM CID:7533 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7252 CH$LINK: COMPTOX DTXSID5041809
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.904 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 134.0363 MS$FOCUSED_ION: PRECURSOR_M/Z 178.0543 MS$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$SPLASH: splash10-004i-0900000000-211ca23fe62896e1d0be PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 164.0351 C5H10NO3S- 1 164.0387 -21.84 178.0541 C6H12NO3S- 1 178.0543 -1.24 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 164.0351 724 89 178.0541 8072 999 //