ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006529
RECORD_TITLE: NONYL ISOPENTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: NONYL ISOPENTANOATE
CH$NAME: NONYL ISOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₈O₂
CH$EXACT_MASS: 228.20893
CH$SMILES: CCCCCCCCCOC(=O)CC(C)C
CH$IUPAC: InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3
CH$LINK: COMPTOX DTXSID90228473
CH$LINK: INCHIKEY JHKZVDVMXZGMOX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5463914

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0pbc-9100000000-e1bb60b47fa5dacf8a5d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  27 19.46 195
  29 38.06 381
  31 1.51 15
  39 14.93 149
  41 81.03 810
  42 25.57 256
  43 79.76 798
  44 1.74 17
  45 1.81 18
  53 3.01 30
  54 4.69 47
  55 47.51 475
  56 52.67 527
  57 97.22 972
  58 3.93 39
  59 3.54 35
  60 11.14 111
  61 18.72 187
  67 3.86 39
  68 10.31 103
  69 31.68 317
  70 39.68 397
  71 25.56 256
  72 1.28 13
  81 1.51 15
  82 10.96 110
  83 26.11 261
  84 30.4 304
  85 87.27 873
  86 4.25 43
  87 13.9 139
  96 3.52 35
  97 26.76 268
  98 25.11 251
  99 1.57 16
  101 1.38 14
  102 7.92 79
  103 99.99 999
  104 4.14 41
  111 1.12 11
  126 33.4 334
  127 2.84 28
  143 1.1 11
  158 1.59 16
  171 1.33 13
//