ACCESSION: MSBNK-Athens_Univ-AU237962
RECORD_TITLE: Cyclamate; LC-ESI-QTOF; MS2; CE: Ramp 19.2-28.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.2-28.7 eV
AC$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 3.938 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0131
MS$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$SPLASH: splash10-004i-8900000000-c17214411fb960ca604c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0337 C5H4N- 2 78.0349 -15.54
  79.9564 O3S- 1 79.9574 -12.17
  178.0542 C6H12NO3S- 1 178.0543 -0.87
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.0337 308 169
  79.9564 1460 803
  178.0542 1816 999
//