ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004235
RECORD_TITLE: 5-OXOCAPROIC ACID METHYU ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 5-OXOCAPROIC ACID METHYU ESTER
CH$NAME: 5-OXOHEXANOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O₃
CH$EXACT_MASS: 144.07864
CH$SMILES: COC(=O)CCCC(C)=O
CH$IUPAC: InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3
CH$LINK: CAS 13984-50-4
CH$LINK: INCHIKEY AVVPOKSKJSJVIX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1065687

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-059f-9200000000-0835f5d0f110f0ab1568
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  38 1.7 17
  39 2.9 29
  41 17.9 179
  42 3.29 33
  43 99.99 999
  44 8.9 89
  55 64.1 641
  56 0.17 2
  57 2.1 21
  58 12.8 128
  59 47.4 474
  60 0.25 3
  69 6.4 64
  70 4.7 47
  71 37.6 376
  72 0.12 1
  74 70 700
  75 3.8 38
  83 1.2 12
  84 2.86 29
  85 40.1 401
  86 1.7 17
  87 19.2 192
  97 0.59 6
  101 20.9 209
  102 5.9 59
  103 1.2 12
  112 9.1 91
  113 54.7 547
  114 3.4 34
  129 14.1 141
  144 7.2 72
//