MassBank Record: JP000055



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

ACCESSION: JP000055
RECORD_TITLE: ISOBUTYL ORTHO TOLUATE; 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$NAME: ISOBUTYL ORTHO TOLUATE CH$NAME: ORTHO TOLUIC ACID ISOBUTYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H16O2 CH$EXACT_MASS: 192.11503 CH$SMILES: CC(C)COC(=O)c(c1)c(C)ccc1 CH$IUPAC: InChI=1S/C12H16O2/c1-9(2)8-14-12(13)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3
AC$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-8900000000-2071c1b9030dee85e8a0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 27 6.66 67 29 15.74 157 39 16.46 165 41 25.54 255 43 2.54 25 50 1.21 12 51 3.63 36 55 1.21 12 56 7.38 74 57 28.27 283 63 5.69 57 65 28.39 284 77 2.42 24 89 6.96 70 90 12.11 121 91 63.32 633 92 5.33 53 93 2 20 118 63.14 631 119 99.99 999 120 8.17 82 136 42.86 429 137 17.68 177 138 1 10 192 4.78 48 193 0.48 5 //