MassBank Record: MSBNK-Kazusa-KZ000147
ACCESSION: MSBNK-Kazusa-KZ000147
RECORD_TITLE: Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:106
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05470_P000024
CH$NAME: Isonicotinic acid
CH$COMPOUND_CLASS: Natural Product
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: KEGG
C07446
CH$LINK: INCHIKEY
TWBYWOBDOCUKOW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8020757
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 648.763 sec
MS$FOCUSED_ION: BASE_PEAK 106
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0540-0900000000-0673678e5fc7980445bd
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
82 1 1
83 13 13
84 3 3
85 2 2
86 1 1
90 62 62
91 3 3
92 2 2
93 6 6
94 3 3
95 2 2
96 2 2
97 1 1
99 1 1
105 4 4
106 999 999
107 72 72
108 8 8
109 9 9
110 8 8
111 1 1
119 2 2
120 10 10
121 2 2
122 8 8
123 1 1
134 3 3
135 4 4
136 851 851
137 107 107
138 25 25
139 1 1
150 3 3
151 3 3
152 2 2
153 1 1
162 1 1
163 1 1
164 4 4
165 2 2
166 2 2
167 1 1
179 4 4
180 924 924
181 127 127
182 29 29
183 1 1
194 10 10
195 75 75
196 10 10
197 2 2
//