ACCESSION: MSBNK-Keio_Univ-KO003869
RECORD_TITLE: Pyrazinamide; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-9200000000-f1f9853e24fa676ffa99
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  45.200 519802.5 328
  62.800 64356.5 41
  79.000 534654.0 337
  80.800 153465.5 97
  83.200 1584160.0 999
  88.700 544555.0 343
  97.000 262376.5 165
  105.800 14851.5 9
  106.800 613862.0 387
  124.200 425743.0 268
//