ACCESSION: MSBNK-Athens_Univ-AU382507
RECORD_TITLE: Thiocyclam; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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 608-676-4
CH$LINK: CHEBI 4947
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.923 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 182.0132
MS$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$SPLASH: splash10-001i-0900000000-07ed08fd99e35ab650a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.955 C3H5S3+ 1 136.9548 1.25
  138.951 C3H5S2[34]S+ 1 138.9511 -1.01
  182.0132 C5H12NS3+ 1 182.0126 3.27
  183.0146 C4[13]CH12NS3+ 1 183.0165 -10.59
  184.0089 C5H12NS2[34]S+ 1 184.009 -0.21
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  136.955 25288 486
  138.951 3520 67
  182.0132 51980 999
  183.0146 3928 75
  184.0089 7608 146
//