ACCESSION: MSBNK-Keio_Univ-KO003193
RECORD_TITLE: Isonicotinic acid; 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 I017

CH$NAME: Isonicotinate
CH$NAME: Isonicotinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₅NO₂
CH$EXACT_MASS: 123.03203
CH$SMILES: OC(=O)c(c1)ccnc1
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
CH$LINK: CAS 55-22-1
CH$LINK: CHEBI 6032
CH$LINK: KEGG C07446
CH$LINK: NIKKAJI J4.559D
CH$LINK: PUBCHEM SID:9649
CH$LINK: INCHIKEY TWBYWOBDOCUKOW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020757

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$SPLASH: splash10-00di-4900000000-04ecd2ded01bc6f9b466
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  45.100 435644.0 121
  62.800 69307.0 19
  74.700 19802.0 5
  78.700 29703.0 8
  80.100 351485.5 97
  89.100 693070.0 192
  96.100 460396.5 127
  107.400 242574.5 67
  124.300 3608914.5 999
//