ACCESSION: MSBNK-Athens_Univ-AU237959
RECORD_TITLE: Cyclamate; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.923 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 134.0359
MS$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$SPLASH: splash10-03di-0900000000-4527dcbfe4fd1c217fb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
164.035 C5H10NO3S- 1 164.0387 -22.63
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
164.035 376 999
//