ACCESSION: MSBNK-Antwerp_Univ-METOX_N107227_9CB7
RECORD_TITLE: Palmitic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1072

CH$NAME: Palmitic acid
CH$NAME: hexadecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₆H₃₂O₂
CH$EXACT_MASS: 256.2402
CH$SMILES: CCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
CH$LINK: CAS 57-10-3
CH$LINK: CHEBI 15756
CH$LINK: KEGG D05341
CH$LINK: LIPIDMAPS LMFA01010001
CH$LINK: PUBCHEM CID:985
CH$LINK: INCHIKEY IPCSVZSSVZVIGE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 960

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1647
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.353 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 255.233
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25067
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-0a4i-0090000000-10d23e7491dd6d31949c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  195.2303 C11H31O2- 1 195.233 -13.71
  226.1976 C14H26O2- 1 226.1938 16.64
  255.2336 C16H31O2- 1 255.233 2.55
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  195.2303 26.1 8
  226.1976 234.6 74
  255.2336 3134.5 999
//