MassBank Record: JP001649



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

ACCESSION: JP001649
RECORD_TITLE: ORTHO-TOLUNITRILE; 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$NAME: ORTHO-TOLUNITRILE CH$NAME: 1-METHYL-2-CYANOBENZENE CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H7N CH$EXACT_MASS: 117.05785 CH$SMILES: N#Cc(c1)c(C)ccc1 CH$IUPAC: InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
AC$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-7900000000-d67c49567738ed2f481c PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 27 2.27 23 37 2.2 22 38 3.11 31 39 9.4 94 50 4.47 45 51 5.08 51 52 1.59 16 58.5 2.12 21 61 2.12 21 62 4.02 40 63 10.01 100 64 4.55 46 65 2.12 21 75 2.35 24 76 1.97 20 88 2.5 25 89 25.47 255 90 47.99 480 91 5.23 52 114 1.06 11 115 1.44 14 116 54.44 544 117 99.99 999 118 8.49 85 //