MassBank Record: MSBNK-Keio_Univ-KO003078
ACCESSION: MSBNK-Keio_Univ-KO003078
RECORD_TITLE: 6-Hydroxynicotinic 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 H015
CH$NAME: 6-Hydroxynicotinate
CH$NAME: 6-Hydroxynicotinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H5NO3
CH$EXACT_MASS: 139.02694
CH$SMILES: O=C(C=1)NC=C(C1)C(O)=O
CH$IUPAC: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
CH$LINK: CAS
5006-66-6
CH$LINK: CHEBI
16168
CH$LINK: KEGG
C01020
CH$LINK: NIKKAJI
J208I
CH$LINK: PUBCHEM
SID:4265
CH$LINK: INCHIKEY
BLHCMGRVFXRYRN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0057754
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 140
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fb9-9400000000-f3f7cac93e02959bf634
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
43.700 19802.0 4
50.200 3262379.5 595
54.000 227723.0 42
58.100 49505.0 9
62.700 59406.0 11
67.900 539604.5 98
73.000 49505.0 9
76.200 5480203.5 999
79.900 623763.0 114
81.800 34653.5 6
84.200 49505.0 9
86.900 24752.5 5
90.900 272277.5 50
93.800 39604.0 7
94.900 24752.5 5
98.700 39604.0 7
104.000 29703.0 5
104.900 74257.5 14
108.100 1099011.0 200
110.200 148515.0 27
118.700 430693.5 79
122.100 217822.0 40
123.100 564357.0 103
131.600 59406.0 11
140.100 2831686.0 516
150.700 29703.0 5
165.100 19802.0 4
//
system version 2.2.6-SNAPSHOT