ACCESSION: MSBNK-Eawag-EA281301
RECORD_TITLE: Cyclamate; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX DTXSID5041809

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 197.0958
MS$FOCUSED_ION: PRECURSOR_M/Z 180.0689
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$SPLASH: splash10-001i-9000000000-5b83047a37a9d6474e40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.48
  83.0854 C6H11+ 1 83.0855 -1.04
  107.07 C4H11O3+ 1 107.0703 -2.9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  55.0542 5878.3 70
  83.0854 82769.1 999
  107.07 3874.3 46
//