ACCESSION: MSBNK-Antwerp_Univ-METOX_N105226_9C9C
RECORD_TITLE: Margaric acid; LC-ESI-QTOF; MS2; CE: 40eV; 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 1052

CH$NAME: Margaric acid
CH$NAME: heptadecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₇H₃₄O₂
CH$EXACT_MASS: 270.2559
CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
CH$LINK: CAS 506-12-7
CH$LINK: CHEBI 32365
CH$LINK: LIPIDMAPS LMFA01010017
CH$LINK: PUBCHEM CID:10465
CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10033

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1640
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min
AC$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$FOCUSED_ION: BASE_PEAK 269.2492
MS$FOCUSED_ION: PRECURSOR_M/Z 269.2486
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7496
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$SPLASH: splash10-001i-9100000000-821c86666a6a642f3104
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0344 C5H5O- 1 81.0346 -2.31
  121.1205 C6H17O2- 1 121.1234 -23.8
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  81.0344 176.6 999
  121.1205 36 203
//