MassBank Record: JP000083

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

ACCESSION: JP000083
RECORD_TITLE: ORTHO IODOTOLUENE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ORTHO IODOTOLUENE CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H7I CH$EXACT_MASS: 217.95924 CH$SMILES: Cc(c1)c(I)ccc1 CH$IUPAC: InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 CH$LINK: INCHIKEY RINOYHWVBUKAQE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0060646
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$SPLASH: splash10-014l-9030000000-ba38ec16da1121a0e3e3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 27 1.26 13 37 1.68 17 38 3.78 38 39 16.78 168 40 1.26 13 41 2.43 24 50 6.04 60 51 6.63 66 52 1.68 17 61 2.1 21 62 6.29 63 63 15.44 154 64 4.19 42 65 38 380 66 1.68 17 74 1.26 13 89 14.43 144 90 12.67 127 91 99.99 999 92 7.21 72 127 4.11 41 128 1.26 13 217 0.76 8 218 85.57 856 219 6.29 63 //