ACCESSION: MSBNK-Keio_Univ-KO001112
RECORD_TITLE: 10-Hydroxydecanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H077

CH$NAME: 10-Hydroxydecanoate
CH$NAME: 10-Hydroxydecanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₀H₂₀O₃
CH$EXACT_MASS: 188.14124
CH$SMILES: OCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
CH$LINK: CAS 1679-53-4
CH$LINK: CHEBI 17409
CH$LINK: KEGG C02774
CH$LINK: NIKKAJI J195.322B
CH$LINK: PUBCHEM SID:5726
CH$LINK: INCHIKEY YJCJVMMDTBEITC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10168428

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-99fbf854a1376a9ed3d3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  111.200 54455.5 7
  124.700 39604.0 5
  141.100 475248.0 59
  169.000 247525.0 31
  185.200 103960.5 13
  187.300 7995057.5 999
//