ACCESSION: MSBNK-EPA-ENTACT_AGILENT000352
RECORD_TITLE: Acetone thiosemicarbazide; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0a4i-9000000000-e439b01f01659816c3c1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.038577 1.860702 18
  42.033826 27.607702 275
  43.029075 7.501726 74
  43.041651 1.616111 16
  47.990246 2.520452 25
  56.049476 100.000003 999
  57.057301 2.824437 28
  58.065126 39.007719 389
  75.001145 10.104069 100
  88.021546 1.276302 12
  115.032445 10.628796 106
//