MassBank Record: JP000063



 ISOPROPYL ORTHO TOLUATE (1,1,1,3,3,3-D6); EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000063
RECORD_TITLE: ISOPROPYL ORTHO TOLUATE (1,1,1,3,3,3-D6); 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$NAME: ISOPROPYL ORTHO TOLUATE (1,1,1,3,3,3-D6) CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H14O2 CH$EXACT_MASS: 178.09938 CH$SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])OC(=O)c(c1)c(C)ccc1 CH$IUPAC: InChI=1S/C11H14O2/c1-8(2)13-11(12)10-7-5-4-6-9(10)3/h4-8H,1-3H3/i1D3,2D3
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$SPLASH: splash10-014i-6900000000-7c4b4374f90150bdc357 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 28 1.35 14 29 2.83 28 30 2.36 24 39 7.74 77 41 3.37 34 43 1.08 11 45 5.93 59 46 4.04 40 49 14.81 148 51 3.03 30 63 5.39 54 65 24.24 242 66 1.35 14 77 2.02 20 79 1.35 14 89 5.93 59 90 13.13 131 91 48.89 489 92 11.45 115 93 1.89 19 118 42.42 424 119 99.99 999 120 12.12 121 135 3.37 34 136 3.97 40 137 48.35 484 138 4.04 40 183 0.61 6 184 8.08 81 185 0.67 7 //