ACCESSION: MSBNK-Athens_Univ-AU382502
RECORD_TITLE: Thiocyclam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3825

CH$NAME: Thiocyclam
CH$NAME: N,N-dimethyltrithian-5-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₁NS₃
CH$EXACT_MASS: 181.0053624
CH$SMILES: CN(C)C1CSSSC1
CH$IUPAC: InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3
CH$LINK: CAS 31895-21-3
CH$LINK: CHEBI 4947
CH$LINK: KEGG C11473
CH$LINK: PUBCHEM CID:35970
CH$LINK: INCHIKEY DNVLJEWNNDHELH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33084
CH$LINK: COMPTOX DTXSID9047209

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 3.607 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 182.013
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-000i-0900000000-3a6f76dbbea7bafe0415
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.955 C3H5S3+ 1 136.9548 1.48
  138.9508 C3H5S2[34]S+ 1 138.9511 -2.07
  182.0129 C5H12NS3+ 1 182.0126 1.3
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  136.955 15924 999
  138.9508 2432 152
  182.0129 1432 89
//