MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005037
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005037
RECORD_TITLE: 5-(3-HYDROXY-3,4,4-TRIMETHYL-1-PENTYNYL)PYRIDINE-2-CARBOXYLIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 5-(3-HYDROXY-3,4,4-TRIMETHYL-1-PENTYNYL)PYRIDINE-2-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H17NO3
CH$EXACT_MASS: 247.12084
CH$SMILES: OC(=O)c(c1)ncc(c1)C#CC(C)(O)C(C)(C)C
CH$IUPAC: InChI=1S/C14H17NO3/c1-13(2,3)14(4,18)8-7-10-5-6-11(12(16)17)15-9-10/h5-6,9,18H,1-4H3,(H,16,17)
CH$LINK: INCHIKEY
GCYBISMASZMPNE-UHFFFAOYSA-N
AC$INSTRUMENT: MX-1303
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 50 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0fha-5900000000-333ee3a1b20fb757e502
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
50 2.5 25
51 4.8 48
52 5 50
56 0.2 2
57 35.4 354
58 3 30
64 2.5 25
65 0.6 6
76 25.5 255
77 35.5 355
78 16 160
79 2.84 28
80 4 40
83 99.99 999
84 5 50
85 6.46 65
86 5.5 55
91 9.5 95
92 5 50
93 1.35 14
102 12 120
103 40.4 404
104 30 300
105 0.85 9
115 6 60
116 4.5 45
117 12.7 127
118 0.4 4
119 8.5 85
129 7.5 75
130 21.5 215
131 0.2 2
143 5 50
144 8.6 86
145 98.5 985
146 6.43 64
147 8.5 85
148 1 10
157 8.5 85
172 0.2 2
173 95.6 956
174 12.4 124
190 43.8 438
191 6 60
192 7.5 75
200 5.5 55
201 9.4 94
202 0.1 1
203 3.5 35
229 3 30
//