ACCESSION: MSBNK-EPA-ENTACT_AGILENT000692
RECORD_TITLE: 1-Phenyltetrazole-5-thiol; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 1-Phenyltetrazole-5-thiol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₆N₄S
CH$EXACT_MASS: 178.031316951
CH$SMILES: S=C1N=NNN1C1C=CC=CC=1
CH$IUPAC: InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
CH$LINK: CAS 86-93-1
CH$LINK: INCHIKEY GGZHVNZHFYCSEV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:690730

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 177.0240404993
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-31017836d0da64f78ed7
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.014522 3.516907 35
  42.009771 100 999
  42.034923 3.113242 31
  57.975693 25.01904 249
  117.045822 4.724874 47
//