MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009736

2-HYDROXYDODECANOIC ACID METHYL ESTER; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009736
RECORD_TITLE: 2-HYDROXYDODECANOIC ACID METHYL ESTER; 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$NAME: 2-HYDROXYDODECANOIC ACID METHYL ESTER
CH$NAME: METHYL 2-HIDROXYDODECANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₆O₃
CH$EXACT_MASS: 230.18819
CH$SMILES: CCCCCCCCCCC(O)C(=O)OC
CH$IUPAC: InChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-11-12(14)13(15)16-2/h12,14H,3-11H2,1-2H3
CH$LINK: INCHIKEY NHEBEMJQYBPWNA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70337597

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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$MASS_SPECTROMETRY: IONIZATION_ENERGY 200 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS I-BUTANE I-C4H10

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PK$SPLASH: splash10-001i-0190000000-fb246cb272c91c05e44a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  82 1 10
  83 3.46 35
  90 2.86 29
  97 3.84 38
  111 1.12 11
  169 5.04 50
  170 1.02 10
  171 8.37 84
  203 2.74 27
  211 2.48 25
  229 2.67 27
  230 1.86 19
  231 99.99 999
  232 14.76 148
  233 1.66 17
//