MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006198

TRIETHYL CITRATE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006198
RECORD_TITLE: TRIETHYL CITRATE; CI-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$NAME: TRIETHYL CITRATE
CH$NAME: CITRIC ACID TRIETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₀O₇
CH$EXACT_MASS: 276.12090
CH$SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
CH$IUPAC: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
CH$LINK: INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0040701

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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

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PK$SPLASH: splash10-004i-0190000000-7b8558c43641df82df60
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115 3.43 34
  157 13.84 138
  158 1.07 11
  197 1.67 17
  203 19.27 193
  204 1.94 19
  213 1.11 11
  231 10.43 104
  232 1.3 13
  243 3.62 36
  276 99.99 999
  278 14.09 141
  279 2.61 26
//