MassBank Record: EA281362



 Cyclamate; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281362
RECORD_TITLE: Cyclamate; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2813

CH$NAME: Cyclamate CH$NAME: Cyclohexylsulfamic acid CH$NAME: Cyclohexanesulfamic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H13NO3S CH$EXACT_MASS: 179.0616 CH$SMILES: C1(CCCCC1)NS(O)(=O)=O CH$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$LINK: CAS 100-88-9 CH$LINK: CHEBI 15964 CH$LINK: KEGG C02824 CH$LINK: PUBCHEM CID:7533 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7252
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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 3.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 178.0547 MS$FOCUSED_ION: PRECURSOR_M/Z 178.0543 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-9300000000-854636ff5385c1ff4479 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.9574 O3S- 1 79.9574 0.58 80.9651 HO3S- 1 80.9652 -0.72 95.9763 H2NO3S- 1 95.9761 2.01 178.0543 C6H12NO3S- 1 178.0543 -0.32 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 79.9574 1836653.5 999 80.9651 20193.7 10 95.9763 18700.1 10 178.0543 797666.1 433 //