ACCESSION: MSBNK-Antwerp_Univ-METOX_N102516_2347
RECORD_TITLE: Cholesteryl linoleate; LC-ESI-QTOF; MS2; CE: 40eV; 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 1025

CH$NAME: Cholesteryl linoleate
CH$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] (9Z,12Z)-octadeca-9,12-dienoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₅H₇₆O₂
CH$EXACT_MASS: 648.5845
CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
CH$IUPAC: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
CH$LINK: CAS 604-33-1
CH$LINK: CHEBI 41509
CH$LINK: KEGG C15441
CH$LINK: LIPIDMAPS LMST01020008
CH$LINK: PUBCHEM CID:5287939
CH$LINK: INCHIKEY NAACPBBQTFFYQB-LJAITQKLSA-N
CH$LINK: CHEMSPIDER 4450205

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 107-1357
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.887 min
AC$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$FOCUSED_ION: BASE_PEAK 256.9651
MS$FOCUSED_ION: PRECURSOR_M/Z 671.5738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3182
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$SPLASH: splash10-05fr-0910000000-37cc9150fa684dd4c5b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0496 C7H7O+ 1 107.0491 4.23
  109.1034 C8H13+ 1 109.1012 20.56
  119.0832 C7H12Na+ 2 119.0831 0.49
  121.0991 C7H14Na+ 2 121.0988 2.72
  123.1155 C7H16Na+ 2 123.1144 9.13
  133.1029 C10H13+ 1 133.1012 12.64
  147.1136 C9H16Na+ 2 147.1144 -5.45
  173.1304 C11H18Na+ 2 173.1301 1.87
  271.241 C20H31+ 2 271.242 -3.74
  303.2286 C18H32NaO2+ 2 303.2295 -2.92
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  107.0496 43 130
  109.1034 330 999
  119.0832 88.5 267
  121.0991 66.1 200
  123.1155 125 378
  133.1029 38.1 115
  147.1136 89.8 271
  173.1304 86 260
  271.241 109.3 330
  303.2286 53.8 162
//