MassBank Record: MSBNK-BAFG-CSL23111019316
ACCESSION: MSBNK-BAFG-CSL23111019316
RECORD_TITLE: 2-Amino-5-methyl-1,3,4-thiadiazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0007-9000000000-452cd890e0a68a3ea90f
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
31.9706 8.8 814
32.9786 1.3 120
41.0125 1.6 148
42.0205 5.7 527
43.0282 10.8 999
43.9708 3.2 296
44.9784 1.4 129
45.9737 10.1 934
46.981 2.1 194
47.9895 0.6 55
56.9791 0.4 37
57.9856 0.7 64
58.9814 0.6 55
59.9891 1.3 120
//