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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002911

O-ACETOXY NITROBENZENE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002911
RECORD_TITLE: O-ACETOXY NITROBENZENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: O-ACETOXY NITROBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7NO4
CH$EXACT_MASS: 181.03751
CH$SMILES: CC(=O)Oc(c1)c(ccc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
CH$LINK: INCHIKEY MRCKRGSNLOHYRA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7060590

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0006-9200000000-50d8071a1816eb862d72
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  15 6.8 68
  30 3.6 36
  38 3.33 33
  39 3.97 40
  42 2.33 23
  43 99.99 999
  44 3.01 30
  50 2.01 20
  51 2.17 22
  63 6.84 68
  64 4.74 47
  65 4.74 47
  81 2.95 30
  93 2.13 21
  109 2.51 25
  139 37.27 373
  140 2.7 27
  181 3.04 30
//

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