ACCESSION: MSBNK-Keio_Univ-KO003590
RECORD_TITLE: Nicotinic acid; LC-ESI-QQ; MS2; CE:40 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 N004

CH$NAME: Nicotinate
CH$NAME: Niacin
CH$NAME: 3-Pyridinecarboxylic acid
CH$NAME: Nicotinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₅NO₂
CH$EXACT_MASS: 123.03203
CH$SMILES: OC(=O)c(c1)cncc1
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
CH$LINK: CAS 59-67-6
CH$LINK: CHEBI 15940
CH$LINK: CHEMPDB NIO
CH$LINK: KEGG C00253
CH$LINK: NIKKAJI J2.809F
CH$LINK: PUBCHEM SID:3552
CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1020932

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 40 V

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

PK$SPLASH: splash10-005a-9000000000-66e0a5ba2ca8dbba1ed5
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  45.100 193069.5 708
  78.100 272277.5 999
  80.300 173267.5 636
  84.900 24752.5 91
//