ACCESSION: MSBNK-EPA-ENTACT_AGILENT000353
RECORD_TITLE: Acetone thiosemicarbazide; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0a4l-9000000000-bb864821c7050c3ffdf6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  32.979347 5.754609 57
  39.022927 4.169042 41
  41.038577 15.462804 154
  41.041947 1.601787 16
  42.033826 41.529484 414
  42.049772 1.369382 13
  43.029075 45.389532 453
  43.041651 15.420989 154
  43.054227 2.108219 21
  47.990246 27.374729 273
  48.002822 1.055461 10
  54.033826 4.64852 46
  56.049476 99.999999 999
  57.057301 1.597929 15
  58.065126 70.376133 703
  75.001145 6.501911 64
  75.013721 1.044654 10
//