ACCESSION: MSBNK-Keio_Univ-KO003868
RECORD_TITLE: Pyrazinamide; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P098

CH$NAME: Pyrazinamide
CH$NAME: Pyrazinoic acid amide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₅N₃O
CH$EXACT_MASS: 123.04326
CH$SMILES: NC(=O)c(c1)nccn1
CH$IUPAC: InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
CH$LINK: CAS 98-96-4
CH$LINK: KEGG C01956
CH$LINK: NIKKAJI J3.990J
CH$LINK: PUBCHEM SID:5057
CH$LINK: INCHIKEY IPEHBUMCGVEMRF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9021215

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ab9-1900000000-d29284f74cafc89d62ad
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  44.600 39604.0 3
  60.800 19802.0 2
  62.500 24752.5 2
  64.300 59406.0 5
  73.400 14851.5 1
  77.900 49505.0 4
  83.400 2188121.0 188
  87.800 24752.5 2
  88.900 1138615.0 98
  92.000 84158.5 7
  96.700 24752.5 2
  106.200 113861.5 10
  107.000 11633675.0 999
  124.100 6836640.5 587
//