ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005957
RECORD_TITLE: PIVALIC ACID; CI-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$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-0udi-4900000000-230e0140d18957e6c133
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  85 28.29 283
  86 2.47 25
  87 28.04 280
  88 2.4 24
  101 1.35 14
  102 22.44 224
  103 99.99 999
  104 5.11 51
//