ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001706
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DECYL OCTYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID DECYL OCTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₄₂O₄
CH$EXACT_MASS: 418.30831
CH$SMILES: c(c1C(=O)OCCCCCCCCCC)(cccc1)C(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
CH$LINK: INCHIKEY LVAGMBHLXLZJKZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1047497

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$SPLASH: splash10-0002-9800000000-cb4fac9141a0a8f4efd2
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  27 2.8 28
  29 8.39 84
  39 1.63 16
  40 0.3 3
  41 15.73 157
  42 4.96 50
  43 25.23 252
  50 0.39 4
  53 0.51 5
  54 1.33 13
  55 13.4 134
  56 6.83 68
  57 20.97 210
  58 0.89 9
  65 1.16 12
  66 0.15 2
  67 1.2 12
  68 1.38 14
  69 7.05 71
  70 4.56 46
  71 10.52 105
  72 0.65 7
  76 1.72 17
  77 0.81 8
  79 0.15 2
  81 0.56 6
  82 1.07 11
  83 3.93 39
  84 2.61 26
  85 4.08 41
  86 0.17 2
  93 1.04 10
  95 0.13 1
  97 1.58 16
  98 0.63 6
  99 0.61 6
  104 2.44 24
  105 1.66 17
  111 0.69 7
  112 1.93 19
  113 1 10
  121 1.46 15
  122 1.18 12
  123 1.6 16
  132 0.46 5
  133 0.43 4
  135 0.1 1
  140 0.88 9
  141 0.94 9
  147 0.14 1
  149 99.99 999
  150 16.03 160
  151 1.85 19
  167 3.4 34
  168 0.27 3
  176 0.32 3
  261 1.71 17
  262 0.62 6
  279 6 60
  280 1.05 11
  281 0.11 1
  289 0.89 9
  290 0.3 3
  307 4.77 48
  308 0.99 10
  417 0.27 3
  418 0.32 3
//