ACCESSION: MSBNK-Keio_Univ-KO003588
RECORD_TITLE: Nicotinic 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 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 20 V

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

PK$SPLASH: splash10-00di-6900000000-773c08ab92ace4d48a9c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  44.900 440594.5 265
  62.700 34653.5 21
  72.100 24752.5 15
  73.300 34653.5 21
  78.200 128713.0 77
  80.000 128713.0 77
  86.700 19802.0 12
  89.100 524753.0 315
  96.100 74257.5 45
  106.200 59406.0 36
  107.000 257426.0 155
  124.100 1663368.0 999
//