MassBank Record: JP000200

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

ACCESSION: JP000200
RECORD_TITLE: ORTHO NITROTOLUENE; 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$NAME: ORTHO NITROTOLUENE CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H7NO2 CH$EXACT_MASS: 137.04768 CH$SMILES: [O-1][N+1](=O)c(c1)c(C)ccc1 CH$IUPAC: InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 CH$LINK: INCHIKEY PLAZTCDQAHEYBI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4025791
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$SPLASH: splash10-01bc-9200000000-784806f929d9f9137b2e PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 27 2.93 29 30 1.22 12 38 3.05 31 39 24.39 244 40 1.52 15 41 6.1 61 50 6.1 61 51 11.4 114 52 3.29 33 53 1.95 20 61 1.28 13 62 4.63 46 63 15.79 158 64 6.71 67 65 99.99 999 66 6.83 68 77 16.46 165 78 3.54 35 79 2.44 24 89 16.28 163 90 6.83 68 91 47.93 479 92 45.24 452 93 7.01 70 120 87.8 878 121 7.32 73 137 5 50 138 0.61 6 //