ACCESSION: MSBNK-EPA-ENTACT_AGILENT000354
RECORD_TITLE: Acetone thiosemicarbazide; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Acetone thiosemicarbazide
CH$NAME: DTXSID6044480
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₉N₃S
CH$EXACT_MASS: 131.0517180393
CH$SMILES: CC(C)/N=N/C(N)=S
CH$IUPAC: InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h3H,1-2H3,(H2,5,8)/b7-6+
CH$LINK: CAS 1752-30-3
CH$LINK: INCHIKEY SVVFWWUVVASHTR-VOTSOKGWSA-N
CH$LINK: PUBCHEM CID:2770166

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 132.058994491
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-066r-7900000000-f1e216b232b06641bbc3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.033826 3.494366 34
  56.049476 70.882481 708
  58.065126 20.956476 209
  73.076025 2.733112 27
  75.001145 4.740916 47
  88.021546 1.206386 12
  98.071274 2.981749 29
  115.032445 99.999999 999
  132.058994 29.41949 293
//