MassBank Record: JP000059



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

ACCESSION: JP000059
RECORD_TITLE: ISOAMYL 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$NAME: ISOAMYL ORTHO TOLUATE CH$NAME: ORTHO TOLUIC ACID ISOAMYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H18O2 CH$EXACT_MASS: 206.13068 CH$SMILES: CC(C)CCOC(=O)c(c1)c(C)ccc1 CH$IUPAC: InChI=1S/C13H18O2/c1-10(2)8-9-15-13(14)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3
AC$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: splash10-01bc-9500000000-4413714fdbe328584ef2 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 27 8.91 89 29 11.88 119 39 15.38 154 40 1.32 13 41 21.12 211 42 8.32 83 43 87.13 871 44 2.64 26 50 1.25 13 51 3.56 36 55 23.23 232 63 5.35 54 64 1.72 17 65 31.02 310 66 1.52 15 69 2.11 21 70 70.56 706 71 35.78 358 72 1.52 15 77 4.09 41 79 1.98 20 89 7.13 71 90 12.01 120 91 63.37 634 92 5.48 55 93 4.62 46 118 77.23 772 119 99.99 999 120 8.58 86 135 2.77 28 136 57.1 571 137 31.68 317 138 2.31 23 206 2.64 26 //