ACCESSION: MSBNK-Antwerp_Univ-METOX_N109326_9CB7
RECORD_TITLE: Stearic 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 1093

CH$NAME: Stearic acid
CH$NAME: octadecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₆O₂
CH$EXACT_MASS: 284.2715
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
CH$LINK: CAS 57-11-4
CH$LINK: CHEBI 28842
CH$LINK: KEGG D00119
CH$LINK: LIPIDMAPS LMFA01010018
CH$LINK: PUBCHEM CID:5281
CH$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5091

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1630
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.121 min
AC$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 283.2643
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 72414
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$SPLASH: splash10-001i-0090000000-ea8d3e17aa765f2cbcfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.1568 C10H21O2- 1 173.1547 12.15
  254.0317 C18H6O2- 1 254.0373 -22.1
  283.2642 C18H35O2- 1 283.2643 -0.18
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  173.1568 55.8 4
  254.0317 50.4 4
  283.2642 12373.1 999
//