MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005838

1,3-DIACETIN; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005838
RECORD_TITLE: 1,3-DIACETIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

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CH$NAME: 1,3-DIACETIN
CH$NAME: GLYCEROL 1,3-DIACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O₅
CH$EXACT_MASS: 176.06847
CH$SMILES: CC(=O)OCC(O)COC(C)=O
CH$IUPAC: InChI=1S/C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9/h7,10H,3-4H2,1-2H3
CH$LINK: COMPTOX DTXSID90146906
CH$LINK: INCHIKEY MPPODKLDCLFLKT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:66924

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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 20 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-0006-9700000000-e591e80caca0835f639b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  43 99.99 999
  44 2.24 22
  61 1.61 16
  73 3.45 35
  74 3.48 35
  86 5.8 58
  103 31.84 318
  104 1.48 15
  115 10.19 102
  116 14.13 141
  117 2.12 21
  145 33.03 330
  146 2.25 23
  158 0.93 9
//