MassBank Record: MSBNK-Eawag-EA281304
ACCESSION: MSBNK-Eawag-EA281304
RECORD_TITLE: Cyclamate; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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$SPLASH: splash10-001i-9000000000-07ec17a1ab8598984302
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.57
83.0855 C6H11+ 1 83.0855 -0.56
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
55.0541 8274.7 274
83.0855 30072.5 999
//