ACCESSION: MSBNK-BAFG-CSL23111019315
RECORD_TITLE: 2-Amino-5-methyl-1,3,4-thiadiazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0006-9000000000-2c0d2866f9c40ffad820
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  31.9706 10.7 454
  32.9785 1.6 68
  41.0128 1.5 63
  42.0202 8.2 348
  42.0322 0.5 21
  43.0283 23.5 999
  43.9706 4.4 187
  44.9782 2.2 93
  45.9735 13.1 556
  46.9812 2.5 106
  47.9895 0.9 38
  56.9783 0.6 25
  57.9862 1.6 68
  58.9812 0.8 34
  58.994 0.6 25
  59.9888 4.2 178
//