ACCESSION: MSBNK-Keio_Univ-KO003587
RECORD_TITLE: Nicotinic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0ab9-0900000000-a74db528f61c435876c8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.100 24752.5 2
  55.900 39604.0 3
  58.900 14851.5 1
  64.100 84158.5 6
  75.000 74257.5 6
  83.300 49505.0 4
  88.700 222772.5 17
  89.100 1168318.0 89
  92.100 54455.5 4
  100.500 49505.0 4
  106.200 148515.0 11
  107.200 13049518.0 999
  113.100 24752.5 2
  115.300 44554.5 3
  118.800 9901.0 1
  124.300 9024761.5 691
  130.000 64356.5 5
  146.700 24752.5 2
//