MassBank Record: JP000064



 ISOPROPYL ORTHO TOLUATE (1,1,1,2,3,3,3-D7); EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000064
RECORD_TITLE: ISOPROPYL ORTHO TOLUATE (1,1,1,2,3,3,3-D7); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ISOPROPYL ORTHO TOLUATE (1,1,1,2,3,3,3-D7) CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H14O2 CH$EXACT_MASS: 178.09938 CH$SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])OC(=O)c(c1)c(C)ccc1 CH$IUPAC: InChI=1S/C11H14O2/c1-8(2)13-11(12)10-7-5-4-6-9(10)3/h4-8H,1-3H3/i1D3,2D3,8D
AC$INSTRUMENT: HITACHI RMU-7M AC$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$SPLASH: splash10-014i-5900000000-2cd9037d2998bb066d1e PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 28 1.52 15 30 5.07 51 31 3.89 39 39 6.26 63 41 2.37 24 42 1.52 15 43 1.69 17 45 2.54 25 46 10.65 107 50 17.58 176 51 1.94 19 63 3.47 35 65 15.89 159 66 2.96 30 89 4.4 44 90 11.41 114 91 41.42 414 92 10.99 110 93 1.78 18 118 41.25 413 119 99.99 999 120 11.67 117 135 1.94 19 136 1.69 17 137 51.9 519 138 6.76 68 185 12 120 186 1.01 10 //