ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009555
RECORD_TITLE: PIMELIC ACID MONOETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: PIMELIC ACID MONOETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₆O₄
CH$EXACT_MASS: 188.10486
CH$SMILES: CCOC(=O)CCCCCC(O)=O
CH$IUPAC: InChI=1S/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
CH$LINK: INCHIKEY NQYXFXWKKYGBNL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:118383

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-004u-9400000000-f894a6262a37dd576edb
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  15 1.25 13
  18 3.81 38
  26 2.05 21
  27 20.41 204
  28 14.74 147
  29 49.47 495
  30 1.75 18
  31 4.22 42
  32 1.52 15
  39 9.6 96
  40 2.25 23
  41 29.68 297
  42 16.19 162
  43 20.99 210
  44 2.23 22
  45 24.86 249
  53 2.97 30
  54 4.19 42
  55 54.85 549
  56 5.89 59
  57 4.19 42
  58 1.75 18
  59 5.82 58
  60 50.32 503
  61 26.87 269
  67 4.66 47
  68 18.36 184
  69 59.79 598
  70 28.6 286
  71 8.6 86
  72 1.04 10
  73 47.41 474
  74 4.61 46
  79 1.37 14
  80 2.24 22
  81 1.8 18
  82 2.31 23
  83 33.51 335
  84 2.27 23
  85 1.43 14
  86 6.15 62
  87 6.45 65
  88 99.99 999
  89 8.17 82
  95 1.95 20
  96 11.61 116
  97 37.4 374
  98 13.93 139
  99 4.16 42
  100 2.24 22
  101 30.26 303
  102 2.57 26
  113 3.19 32
  114 35.71 357
  115 9.66 97
  116 4.91 49
  123 1.49 15
  124 31.2 312
  125 51.62 516
  126 9.43 94
  127 2.19 22
  128 4.28 43
  129 47.79 478
  130 3.84 38
  141 2.55 26
  142 34.18 342
  143 85.61 856
  144 7.15 72
  145 1.01 10
  170 10.57 106
  171 32.14 321
  189 11.74 117
  190 1.18 12
//