ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005872
RECORD_TITLE: PIVALIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: PIVALIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₀O₂
CH$EXACT_MASS: 102.06808
CH$SMILES: OC(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
CH$LINK: INCHIKEY IUGYQRQAERSCNH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8026432

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0a4i-9000000000-e957b65f703c5d0a437e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  15 1.96 20
  27 8.04 80
  28 4.23 42
  29 26.39 264
  31 1.65 17
  32 1.03 10
  38 1.34 13
  39 10.74 107
  40 1.44 14
  41 33.4 334
  42 2.28 23
  43 2.89 29
  45 3.61 36
  55 2.68 27
  56 6.8 68
  57 99.99 999
  58 4.54 45
  59 5.46 55
  69 1.13 11
  87 5.05 51
  102 3.61 36
//