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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008467

DODECYL 3-METHYLBUTYRATE; EI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008467
RECORD_TITLE: DODECYL 3-METHYLBUTYRATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: DODECYL 3-METHYLBUTYRATE
CH$NAME: DODECYL ISOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H34O2
CH$EXACT_MASS: 270.25588
CH$SMILES: CCCCCCCCCCCCOC(=O)CC(C)C
CH$IUPAC: InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h16H,4-15H2,1-3H3
CH$LINK: INCHIKEY DEHIFZZMFPRYNH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40288062

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$SPLASH: splash10-0pbc-9200000000-f00bd0addee7ce52171c
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  27 9.91 99
  29 26.1 261
  39 8.23 82
  41 57.42 574
  42 15.25 153
  43 62.33 623
  44 1.73 17
  45 1.13 11
  53 2.2 22
  54 5.81 58
  55 43.66 437
  56 31.54 315
  57 87.57 876
  58 3.74 37
  59 2.37 24
  60 6.69 67
  61 9.13 91
  67 6.36 64
  68 10.34 103
  69 31.45 315
  70 26.93 269
  71 19.42 194
  81 2.33 23
  82 13.88 139
  83 29.62 296
  84 20.21 202
  85 64.49 645
  86 2.8 28
  87 7.92 79
  96 6.63 66
  97 23.89 239
  98 12.12 121
  99 1.82 18
  101 1.17 12
  102 7.06 71
  103 99.99 999
  104 4.88 49
  110 2.13 21
  111 13.72 137
  112 6.97 70
  113 1.2 12
  125 6.04 60
  126 2.88 29
  139 1.58 16
  140 9.75 98
  158 2 20
  168 16.27 163
  169 1.93 19
  213 1.36 14
//

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