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MassBank Record: JP004006

HEPTANENITRILE; EI-B; MS

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

ACCESSION: JP004006
RECORD_TITLE: HEPTANENITRILE; 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$NAME: HEPTANENITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H13N
CH$EXACT_MASS: 111.10480
CH$SMILES: CCCCCCC#N
CH$IUPAC: InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
CH$LINK: INCHIKEY SDAXRHHPNYTELL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021599

AC$INSTRUMENT: HITACHI RMU-6L
AC$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$SPLASH: splash10-0036-9000000000-a580592337655b3baea6
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  14 1 10
  15 6.9 69
  18 1.5 15
  26 0.96 10
  27 62.2 622
  28 20.3 203
  29 37 370
  30 0.2 2
  37 1.1 11
  38 4.3 43
  39 35.3 353
  40 1.82 18
  41 99.99 999
  42 14 140
  43 50.3 503
  44 0.22 2
  45 1.5 15
  50 2 20
  51 3.1 31
  52 0.3 3
  53 5.3 53
  54 43 430
  55 37.1 371
  56 0.6 6
  57 10 100
  66 1.4 14
  67 2 20
  68 1.46 15
  69 9.1 91
  70 1.5 15
  71 5.2 52
  81 0.63 6
  82 68.4 684
  83 51.1 511
  84 3.2 32
  96 0.92 9
  110 4 40
//

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