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MassBank Record: KO003872

Pyrazinamide; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003872
RECORD_TITLE: Pyrazinamide; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-014i-3009000000-ab4d0160c375af6d52ee
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  44.700 19802.0 154
  51.400 29703.0 231
  315.100 128713.0 999
//

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