MassBank Record: JP001730



 1,2,3-PROPENETRICARBOXYLIC ACID TRIBUTYL ESTER; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP001730
RECORD_TITLE: 1,2,3-PROPENETRICARBOXYLIC ACID TRIBUTYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 1,2,3-PROPENETRICARBOXYLIC ACID TRIBUTYL ESTER CH$NAME: TRIBUTYL ACONITATE (TRNS) CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H30O6 CH$EXACT_MASS: 342.20424 CH$SMILES: CCCCOC(=O)CC(C(=O)OCCCC)=C([H])C(=O)OCCCC CH$IUPAC: InChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3/b15-13+
AC$INSTRUMENT: Unknown AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0bt9-3920000000-4e69c67d56ff62dbef00 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 29 10.39 104 41 14.2 142 42 0.41 4 55 1.9 19 56 7.76 78 57 91.11 911 58 3.62 36 75 1.05 11 84 1.91 19 85 0.61 6 86 0.3 3 101 0.47 5 111 0.54 5 112 99.99 999 113 8.16 82 114 1.61 16 115 6.67 67 122 0.31 3 123 2.05 21 128 0.51 5 129 3.5 35 130 4.16 42 131 0.69 7 138 7.98 80 139 19.38 194 140 3.43 34 141 0.78 8 142 0.44 4 153 0.21 2 156 60.04 600 157 88.13 881 158 7.11 71 159 1.24 12 166 2.44 24 167 1.47 15 168 13.21 132 169 1.87 19 170 0.5 5 174 0.7 7 175 0.61 6 183 0.2 2 184 0.75 8 185 6.68 67 186 2.47 25 187 0.76 8 194 0.47 5 195 0.2 2 196 0.55 6 197 0.23 2 211 1.02 10 212 16.19 162 213 26.55 266 214 3.22 32 215 0.52 5 227 0.24 2 229 0.2 2 230 0.83 8 231 2.46 25 232 0.18 2 240 0.68 7 241 3.23 32 242 2.26 23 243 0.24 2 268 4.26 43 269 14.14 141 270 2.3 23 271 0.35 4 286 0.57 6 287 1.18 12 342 0.89 9 343 0.58 6 //