MassBank Record: JP009646



 ETHYL 3,5-DIMETHYL-4-NITROBENZOATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP009646
RECORD_TITLE: ETHYL 3,5-DIMETHYL-4-NITROBENZOATE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: , THE INSTITUTE OF SCIENTIFIC AND INDUSTRIALRESEARCH
LICENSE: CC BY-NC-SA

CH$NAME: ETHYL 3,5-DIMETHYL-4-NITROBENZOATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H13NO4 CH$EXACT_MASS: 223.08446 CH$SMILES: CCOC(=O)c(c1)cc(C)c([N+1]([O-1])=O)c(C)1 CH$IUPAC: InChI=1S/C11H13NO4/c1-4-16-11(13)9-5-7(2)10(12(14)15)8(3)6-9/h5-6H,4H2,1-3H3 CH$LINK: INCHIKEY LXHYBLDIIOAWLA-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-DX-300 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-056r-8930000000-88b93e73caf1add710e4 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 26 2.3 23 27 17 170 29 52 520 30 0.48 5 31 1 10 38 1.6 16 39 15 150 40 0.16 2 41 4.5 45 42 1.2 12 43 18.9 189 44 0.15 2 45 5 50 50 5 50 51 16.8 168 52 0.75 8 53 9.5 95 54 1 10 55 3 30 57 0.18 2 62 3.8 38 63 15 150 64 5 50 65 1.34 13 66 2.6 26 67 2.8 28 74 2 20 75 0.33 3 76 4.7 47 77 45.1 451 78 23.5 235 79 1.69 17 80 2.2 22 81 1.9 19 87 1.5 15 89 0.64 6 90 2.2 22 91 22.8 228 92 5 50 93 0.58 6 94 5 50 95 4.2 42 102 5.7 57 103 3.04 30 104 28.3 283 105 10.3 103 106 17 170 107 0.54 5 108 1.2 12 109 1.5 15 117 2.4 24 118 0.18 2 119 5.7 57 120 19.1 191 121 9.9 99 122 0.58 6 123 9.2 92 131 5.7 57 132 25.2 252 133 0.97 10 134 29.7 297 135 3.1 31 136 1.1 11 137 0.1 1 144 11.8 118 145 1.4 14 147 1.7 17 148 0.55 6 149 14 140 150 11.4 114 151 2 20 160 0.27 3 161 1.7 17 162 3.7 37 165 3.7 37 177 0.19 2 178 78.6 786 179 9.5 95 193 1.9 19 195 0.17 2 206 99.99 999 207 13.4 134 208 3.3 33 223 5.65 57 224 8 80 //

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