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MassBank Record: MSBNK-CASMI_2016-SM867151

Cyclamate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-CASMI_2016-SM867151
RECORD_TITLE: Cyclamate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8671

CH$NAME: Cyclamate
CH$NAME: Cyclamic acid
CH$NAME: cyclohexylsulfamic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H13NO3S
CH$EXACT_MASS: 179.0616
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.864 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 178.0543
MS$FOCUSED_ION: PRECURSOR_M/Z 178.0543
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-0900000000-940aa6412d3f3115fc23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  178.0543 C6H12NO3S- 1 178.0543 -0.14
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  178.0543 17173098 999
//

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