ACCESSION: MSBNK-Antwerp_Univ-METOX_N102819_CC60
RECORD_TITLE: Cholesteryl palmitate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
DATE: 2022.04.07
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 1028

CH$NAME: Cholesteryl palmitate
CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₃H₇₆O₂
CH$EXACT_MASS: 624.5845
CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C
CH$IUPAC: InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
CH$LINK: CAS 601-34-3
CH$LINK: CHEBI 3663
CH$LINK: KEGG C11251
CH$LINK: LIPIDMAPS LMST01020005
CH$LINK: PUBCHEM CID:246520
CH$LINK: INCHIKEY BBJQPKLGPMQWBU-JADYGXMDSA-N
CH$LINK: CHEMSPIDER 215725

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 181-649
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.886 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 256.9652
MS$FOCUSED_ION: PRECURSOR_M/Z 647.5738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8339
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$SPLASH: splash10-002n-0090103000-ddc540d3bd9e2096c986
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  235.0485 C17H8Na+ 2 235.0518 -14.19
  279.2286 C16H32NaO2+ 2 279.2295 -3.1
  291.1148 C21H16Na+ 2 291.1144 1.29
  347.1694 C25H24Na+ 1 347.177 -21.81
  441.2859 C31H37O2+ 2 441.2788 16.13
  647.5771 C43H76NaO2+ 1 647.5738 5.12
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  235.0485 166.7 830
  279.2286 200.4 999
  291.1148 135.5 675
  347.1694 45.2 225
  441.2859 99.8 497
  647.5771 196.5 979
//