ACCESSION: MSBNK-RIKEN_NPDepo-CB000003
RECORD_TITLE: 9,10,16-Trihydroxyhexadecanoic acid; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal
COMMENT: SubCategory_DNP: Lipids, Fatty acids
CH$NAME: 9,10,16-Trihydroxyhexadecanoic acid
CH$COMPOUND_CLASS: Aliphatic natural products
CH$FORMULA: C16H32O5
CH$EXACT_MASS: 304.4304
CH$SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCO
CH$IUPAC: InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)
CH$LINK: CAS
18951-77-4
CH$LINK: CHEMSPIDER
10334
CH$LINK: INCHIKEY
MEHUJCGAYMDLEL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90862139
CH$LINK: PUBCHEM
CID:10790
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0pb9-0097002000-04c996ac5ceb0c4082d6
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
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