MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002143

3-(N-TRIFLUOROACETYL)AMINO-1,2,4-TRIAZOLE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002143
RECORD_TITLE: 3-(N-TRIFLUOROACETYL)AMINO-1,2,4-TRIAZOLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

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CH$NAME: 3-(N-TRIFLUOROACETYL)AMINO-1,2,4-TRIAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₃F₃N₄O
CH$EXACT_MASS: 180.02590
CH$SMILES: C1=NNC(=N1)NC(=O)C(F)(F)F
CH$IUPAC: InChI=1S/C4H3F3N4O/c5-4(6,7)2(12)10-3-8-1-9-11-3/h1H,(H2,8,9,10,11,12)
CH$LINK: INCHIKEY YZJAOMRBFRWXNC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90952504

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AC$INSTRUMENT: JEOL JMS-01-SG
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-00lr-5900000000-8defba1107eb01ed8e87
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  50 8.1 81
  51 9.2 92
  53 6.1 61
  67 1.03 10
  69 65 650
  111 42.7 427
  149 5.1 51
  180 99.99 999
  181 5.6 56
//