ACCESSION: MSBNK-Antwerp_Univ-METOX_N105257_5CB7
RECORD_TITLE: Margaric acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-CH3]-
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1604
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.361 min
AC$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$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8342
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$SPLASH: splash10-0udi-0900000000-b64af58f91ed929b9115
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.1995 C9H26O- 1 150.1989 3.65
  198.1595 C12H22O2- 1 198.1625 -15.44
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  150.1995 44.5 999
  198.1595 19 426
//