MassBank Record: MSBNK-Kazusa-KZ000040
ACCESSION: MSBNK-Kazusa-KZ000040
RECORD_TITLE: Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:180
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_01543_P000022
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 1427.2
AC$CHROMATOGRAPHY: RETENTION_TIME 649.663 sec
MS$FOCUSED_ION: BASE_PEAK 180
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-053r-0900000000-0e8b37e56297b7672e67
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
82 3 3
83 21 21
84 6 6
85 3 3
86 2 2
89 1 1
90 52 52
91 4 4
92 4 4
93 9 9
94 6 6
95 4 4
96 3 3
97 1 1
99 2 2
104 1 1
105 16 16
106 646 646
107 50 50
108 7 7
109 10 10
110 9 9
111 1 1
119 2 2
120 10 10
121 2 2
122 9 9
123 6 6
124 1 1
132 1 1
134 2 2
135 3 3
136 523 523
137 72 72
138 22 22
139 2 2
150 3 3
151 2 2
152 2 2
153 1 1
162 1 1
164 3 3
165 2 2
166 1 1
179 5 5
180 999 999
181 146 146
182 46 46
183 5 5
184 1 1
194 5 5
195 33 33
196 6 6
197 1 1
//
system version 2.2.6-SNAPSHOT