MassBank Record: JP003334



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

ACCESSION: JP003334
RECORD_TITLE: TRIBUTYL 2-CARBOXYMETHYL-1,2,3-PROPANE TRICARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: TRIBUTYL 2-CARBOXYMETHYL-1,2,3-PROPANE TRICARBOXYLATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H34O8 CH$EXACT_MASS: 402.22537 CH$SMILES: CCCCOC(=O)CC(CC(O)=O)(CC(=O)OCCCC)C(=O)OCCCC CH$IUPAC: InChI=1S/C20H34O8/c1-4-7-10-26-17(23)14-20(13-16(21)22,19(25)28-12-9-6-3)15-18(24)27-11-8-5-2/h4-15H2,1-3H3,(H,21,22)
AC$INSTRUMENT: JEOL JMS-01-SG-2 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4u-9741000000-56e6f9e6a83d6d6abfb1 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 43 99.99 999 44 56 560 45 4.4 44 50 2.7 27 51 2.3 23 53 3.1 31 54 18.9 189 55 4.53 45 56 56.8 568 57 2.5 25 59 3.9 39 60 0.37 4 64 3.1 31 66 3.3 33 69 2.9 29 72 0.27 3 84 6.4 64 85 3.1 31 87 5.2 52 101 0.25 3 102 5.8 58 103 5.3 53 111 7 70 112 2.26 23 113 7.6 76 115 2.3 23 129 47.2 472 130 0.33 3 138 3.9 39 139 13.8 138 140 2.3 23 141 0.31 3 142 3.7 37 147 6.2 62 156 13.2 132 157 2.63 26 158 7.4 74 168 3.5 35 185 93.3 933 186 1.05 11 203 4.6 46 212 6.4 64 213 12.6 126 217 0.52 5 241 2.3 23 259 90.4 904 260 12.3 123 268 0.44 4 269 8.7 87 273 7.4 74 301 4.1 41 302 0.6 6 329 18.5 185 330 3.7 37 342 3.7 37 343 0.23 2 347 1.9 19 403 2.1 21 //