MassBank Record: JP000052



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

ACCESSION: JP000052
RECORD_TITLE: BUTYL 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$NAME: BUTYL ORTHO TOLUATE CH$NAME: ORTHO TOLUIC ACID BUTYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H16O2 CH$EXACT_MASS: 192.11503 CH$SMILES: CCCCOC(=O)c(c1)c(C)ccc1 CH$IUPAC: InChI=1S/C12H16O2/c1-3-4-9-14-12(13)11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3
AC$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: splash10-014l-7900000000-83804270fa93cf6ad0ba PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 27 8.4 84 29 25.21 252 39 14.48 145 41 26.97 270 51 3.69 37 55 2.9 29 56 7.61 76 57 16.3 163 63 4.77 48 64 1.14 11 65 27.6 276 77 3.07 31 79 1.19 12 89 5.91 59 90 15.11 151 91 67.75 678 92 6.25 63 93 2.1 21 118 99.99 999 119 92.05 921 120 7.61 76 135 3.52 35 136 64.79 648 137 16.07 161 192 10.96 110 193 1.31 13 //