MassBank Record: JP000218

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

ACCESSION: JP000218
RECORD_TITLE: ORTHO NITRO ANISOLE; 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$NAME: ORTHO NITRO ANISOLE CH$NAME: ORTHO METHOXY NITROBENZENE CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H7NO3 CH$EXACT_MASS: 153.04259 CH$SMILES: COc(c1)c(ccc1)[N+1]([O-1])=O CH$IUPAC: InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3 CH$LINK: INCHIKEY CFBYEGUGFPZCNF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3020962
AC$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: splash10-0m29-9300000000-b95b0befc18519860016 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 15 1.8 18 27 3.6 36 30 5.54 55 31 2.77 28 37 3.4 34 38 10.95 110 39 11.09 111 41 7.62 76 43 2.08 21 50 17.19 172 51 36.17 362 52 13.58 136 53 5.68 57 55 2.22 22 57 2.01 20 61 2.01 20 62 6.31 63 63 31.39 314 64 35.2 352 65 26.96 270 66 2.22 22 67 2.22 22 74 4.71 47 75 3.47 35 76 7.14 71 77 99.99 999 78 29.11 291 79 8.59 86 80 5.47 55 92 53.29 533 93 16.63 166 94 2.36 24 95 16 160 106 89.19 892 107 6.17 62 108 2.22 22 123 44.21 442 124 5.06 51 153 39.22 392 154 3.6 36 //