MassBank Record: JP001758



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

ACCESSION: JP001758
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID 2-ETHYLHEXYLMETHYL ESTER; CI-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$NAME: 1,2-BENZENEDICARBOXYLIC ACID 2-ETHYLHEXYLMETHYL ESTER CH$NAME: METHYL(2-ETHYLHEXYL) PHTHALATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H24O4 CH$EXACT_MASS: 292.16746 CH$SMILES: CCCCC(CC)COC(=O)c(c1)c(ccc1)C(=O)OC CH$IUPAC: InChI=1S/C17H24O4/c1-4-6-9-13(5-2)12-21-17(19)15-11-8-7-10-14(15)16(18)20-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3
AC$INSTRUMENT: Unknown AC$INSTRUMENT_TYPE: CI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-03dl-0920000000-57319cd725d95a8bbcfe PK$NUM_PEAK: 92 PK$PEAK: m/z int. rel.int. 64 0.15 2 65 0.25 3 66 0.14 1 69 0.93 9 70 4.75 48 71 8.68 87 72 0.48 5 74 0.25 3 75 4.63 46 77 0.57 6 78 0.35 4 82 0.37 4 83 1.8 18 84 1.06 11 90 10.14 101 92 2.3 23 93 0.18 2 97 0.2 2 98 0.13 1 99 0.18 2 104 1.22 12 105 3.62 36 106 0.28 3 107 0.25 3 110 0.42 4 111 5.13 51 112 11.25 113 113 29.98 300 114 2.85 29 115 0.21 2 119 0.34 3 120 0.59 6 121 0.76 8 122 3.71 37 129 0.5 5 131 0.32 3 132 0.54 5 133 2.05 21 134 0.25 3 135 2.34 23 136 0.76 8 137 0.93 9 138 0.11 1 143 0.44 4 144 0.11 1 145 1.12 11 147 4.12 41 149 57.47 575 150 8.07 81 151 1.13 11 152 0.15 2 157 0.17 2 159 1.1 11 163 99.99 999 164 31.22 312 165 5.63 56 166 0.93 9 175 0.67 7 176 0.14 1 177 0.97 10 179 0.87 9 181 66.66 667 182 17.31 173 183 1.93 19 184 0.18 2 187 0.7 7 188 0.1 1 189 6.5 65 190 0.77 8 191 1.1 11 192 0.11 1 195 0.17 2 205 0.11 1 207 0.36 4 209 0.18 2 219 0.3 3 221 3.34 33 222 0.43 4 223 2.22 22 224 0.33 3 233 0.8 8 235 0.1 1 237 0.13 1 259 0.11 1 261 2.94 29 262 0.54 5 263 0.17 2 290 2.75 28 293 96.61 966 295 7.18 72 296 1 10 297 0.18 2 //