MassBank Record: MSBNK-RIKEN-PR010171
ACCESSION: MSBNK-RIKEN-PR010171
RECORD_TITLE: Isonicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:180
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
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: CHEBI
6032
CH$LINK: KEGG
C07446
CH$LINK: NIKKAJI
J4.559D
CH$LINK: PUBCHEM 9649
CH$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: RETENTION_INDEX 1273.7
AC$CHROMATOGRAPHY: RETENTION_TIME 340.321 sec
MS$FOCUSED_ION: BASE_PEAK 180
MS$FOCUSED_ION: DERIVATIVE_FORM C9H13NO2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 195.07156
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0569-5900000000-26eb2a99def38d4a22c8
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
60 26 26
61 33 33
62 7 7
63 9 9
64 5 5
65 13 13
66 13 13
67 14 14
68 1 1
69 4 4
70 8 8
71 5 5
72 23 23
73 179 179
74 46 46
75 123 123
76 41 41
77 69 69
78 839 839
79 79 79
80 5 5
81 5 5
82 3 3
83 21 21
84 6 6
85 3 3
86 2 2
87 1 1
89 1 1
90 53 53
91 4 4
92 6 6
93 10 10
94 8 8
95 4 4
96 4 4
97 1 1
99 2 2
100 1 1
104 1 1
105 21 21
106 710 710
107 54 54
108 7 7
109 11 11
110 9 9
111 1 1
119 2 2
120 12 12
121 2 2
122 11 11
123 6 6
124 1 1
132 1 1
134 2 2
135 3 3
136 593 593
137 79 79
138 23 23
139 1 1
147 1 1
150 3 3
151 2 2
152 2 2
153 1 1
162 1 1
164 3 3
165 1 1
166 1 1
179 4 4
180 999 999
181 145 145
182 46 46
183 4 4
194 5 5
195 43 43
196 6 6
197 2 2
//