MassBank Record: MSBNK-BAFG-CSL23111019314
ACCESSION: MSBNK-BAFG-CSL23111019314
RECORD_TITLE: 2-Amino-5-methyl-1,3,4-thiadiazole; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2-Amino-5-methyl-1,3,4-thiadiazole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C3H5N3S
CH$EXACT_MASS: 115.0204
CH$SMILES: CC1=NN=C(S1)N
CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
CH$LINK: CAS
108-33-8
CH$LINK: INCHIKEY
HMPUHXCGUHDVBI-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.467 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 116.0277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-9000000000-32cb3035f54ae9b31b8c
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
31.9708 13.1 280
32.9784 2.9 62
41.0125 2.1 44
42.0208 11.7 250
42.0327 1.2 25
43.0284 46.7 999
43.9706 4.6 98
44.9784 2.1 44
45.9736 13 278
46.9817 4.9 104
47.989 2.3 49
56.9774 0.6 12
57.9738 0.9 19
57.9863 2.1 44
58.9817 1.9 40
58.9937 1.1 23
59.9894 9.3 198
//