ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003896
RECORD_TITLE: PIMELIC ACID; 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$NAME: PIMELIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O₄
CH$EXACT_MASS: 160.07356
CH$SMILES: OC(=O)CCCCCC(O)=O
CH$IUPAC: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
CH$LINK: COMPTOX DTXSID5021598
CH$LINK: INCHIKEY WLJVNTCWHIRURA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:385

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$SPLASH: splash10-0r7l-9100000000-aeff5d9828ac92b33028
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  15 2 20
  18 2.2 22
  26 2 20
  27 2.4 24
  28 12.4 124
  29 17.3 173
  30 2.5 25
  31 0.6 6
  32 2.2 22
  36 5.9 59
  38 3.7 37
  39 1.67 17
  40 3.5 35
  41 38.6 386
  42 25.3 253
  43 3.38 34
  44 3.2 32
  45 34.2 342
  46 3.1 31
  48 0.25 3
  51 3 30
  53 3.2 32
  54 7.6 76
  55 99.99 999
  56 10.8 108
  57 7 70
  58 5.3 53
  59 1.7 17
  60 73.1 731
  61 3.7 37
  67 5.3 53
  68 1.95 20
  69 14.3 143
  70 6 60
  71 6.3 63
  72 0.3 3
  73 36.2 362
  74 4 40
  79 2.8 28
  81 0.26 3
  82 3.5 35
  83 76.5 765
  84 5.1 51
  85 0.28 3
  86 15.3 153
  87 8 80
  95 2 20
  96 1.2 12
  97 8.4 84
  98 3.9 39
  99 5 50
  100 0.7 7
  101 59.6 596
  102 4.8 48
  113 3.8 38
  114 7.15 72
  115 5.9 59
  116 3.3 33
  124 22.3 223
  125 0.48 5
  133 2.9 29
  142 3 30
//