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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001649

ORTHO-TOLUNITRILE; EI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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$IUPAC: InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
CH$LINK: INCHIKEY NWPNXBQSRGKSJB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022050

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
//

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