MassBank Record: MSBNK-EPA-ENTACT_AGILENT000973
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000973
RECORD_TITLE: Thiocyclam (Evisekt); ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Thiocyclam (Evisekt)
CH$NAME: DTXSID0047036
CH$NAME: 杀虫环
CH$NAME: チオシクラム
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11NS3
CH$EXACT_MASS: 181.0053615483
CH$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$LINK: CHEMSPIDER
33084
CH$LINK: INCHIKEY
DNVLJEWNNDHELH-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:35969
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 182.012638
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0079-8900000000-409a618fa69092a64f41
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
41.038577 3.701473 36
44.049476 4.437134 44
44.979347 4.511962 45
46.065126 1.686838 16
58.994997 1.42912 14
70.994997 1.361787 13
73.010647 90.882813 907
86.096426 16.139142 161
102.967068 11.518305 115
103.974893 15.155017 151
107.993617 1.329883 13
136.954789 100.000001 999
182.012638 2.560581 25
//