ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008642
RECORD_TITLE: CIS-4-HEPTENAL DIETHYL ACETAL; 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$NAME: CIS-4-HEPTENAL DIETHYL ACETAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCC=CCCC(OCC)OCC
CH$IUPAC: InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-
CH$LINK: INCHIKEY BOALWZNGHWYCRG-FPLPWBNLSA-N
CH$LINK: COMPTOX DTXSID00885051

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$SPLASH: splash10-0fba-9100000000-cf38b6f752351324c139
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  15 2.96 30
  19 2.08 21
  26 3.46 35
  27 37.98 380
  29 60.34 603
  30 2.29 23
  31 25.59 256
  39 26.35 264
  41 67.46 675
  42 6.46 65
  43 26.18 262
  44 15.58 156
  45 21.24 212
  46 3.3 33
  47 88.9 889
  51 2.74 27
  52 1.24 12
  53 11 110
  54 3.65 37
  55 41.95 420
  56 3.93 39
  57 21.7 217
  58 3.19 32
  59 5.09 51
  60 1.31 13
  61 1.23 12
  65 2.56 26
  66 2.1 21
  67 14.51 145
  68 33.56 336
  69 48.25 483
  70 6.86 69
  71 2.31 23
  72 17.39 174
  73 6.93 69
  74 1.13 11
  75 68 680
  76 2.14 21
  77 3.18 32
  79 6.8 68
  81 6.04 60
  83 40.34 403
  84 4.64 46
  85 3.18 32
  86 1.7 17
  91 1.28 13
  93 2.44 24
  94 21.84 218
  95 51.49 515
  96 5.85 59
  97 4.02 40
  98 1.31 13
  101 3.22 32
  103 99.99 999
  104 4.36 44
  111 33.7 337
  112 3.35 34
  113 3.63 36
  116 1.12 11
  125 1.09 11
  129 8.52 85
  130 1 10
  140 11.83 118
  141 13.75 138
  142 1.49 15
  143 1 10
//