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MassBank Record: JP001717

HEPTANEDIOIC ACID DIMETHYL ESTER; EI-B; MS

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

ACCESSION: JP001717
RECORD_TITLE: HEPTANEDIOIC ACID DIMETHYL ESTER; 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$NAME: HEPTANEDIOIC ACID DIMETHYL ESTER
CH$NAME: DIMETHYL PIMELATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H16O4
CH$EXACT_MASS: 188.10486
CH$SMILES: COC(=O)CCCCCC(=O)OC
CH$IUPAC: InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3
CH$LINK: INCHIKEY SHWINQXIGSEZAP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8061925

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$SPLASH: splash10-06di-9700000000-a6b5b085961abdca19ca
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  28 9.37 94
  44 0.77 8
  55 35.06 351
  59 26.8 268
  68 18.72 187
  69 37.09 371
  71 0.43 4
  73 34.58 346
  74 66.82 668
  83 47.67 477
  87 18.81 188
  96 5.59 56
  97 25.9 259
  100 8.74 87
  105 1.55 16
  111 14.1 141
  114 6.04 60
  115 99.99 999
  116 3.6 36
  124 23.48 235
  125 28.49 285
  128 33.28 333
  129 3.69 37
  141 1.45 15
  149 2.8 28
  156 7.91 79
  157 35.85 359
//

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