ACCESSION: MSBNK-Antwerp_Univ-METOX_N102524_02B7
RECORD_TITLE: Cholesteryl linoleate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-668
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.580 min
AC$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$FOCUSED_ION: BASE_PEAK 256.9654
MS$FOCUSED_ION: PRECURSOR_M/Z 666.6184
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10455
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$SPLASH: splash10-014i-0639000000-14fbae783435e7ef1f8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.071 C6H9+ 1 81.0699 13.83
  105.0696 C8H9+ 1 105.0699 -2.5
  123.1164 C9H15+ 1 123.1168 -3.39
  135.1164 C10H15+ 1 135.1168 -2.93
  147.1144 C11H15+ 1 147.1168 -16.23
  149.1301 C11H17+ 1 149.1325 -16.2
  161.1303 C12H17+ 1 161.1325 -13.48
  175.1444 C13H19+ 1 175.1481 -21.5
  179.1791 C13H23+ 1 179.1794 -2.03
  189.1601 C14H21+ 1 189.1638 -19.7
  207.2121 C15H27+ 1 207.2107 6.57
  217.1916 C16H25+ 1 217.1951 -16.05
  219.2093 C16H27+ 1 219.2107 -6.72
  229.1932 C17H25+ 1 229.1951 -8.21
  230.1945 C16H24N+ 1 230.1903 18.11
  233.2289 C17H29+ 1 233.2264 10.83
  369.3538 C27H45+ 2 369.3516 5.99
  370.3533 C27H46+ 2 370.3594 -16.49
  404.0123 C31H2NO+ 1 404.0131 -1.95
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  81.071 139.9 102
  105.0696 110.6 81
  123.1164 44.3 32
  135.1164 225.6 165
  147.1144 262.5 192
  149.1301 96.6 70
  161.1303 89 65
  175.1444 47.8 35
  179.1791 139.1 102
  189.1601 37.7 27
  207.2121 96 70
  217.1916 74.1 54
  219.2093 120.9 88
  229.1932 110.1 80
  230.1945 54.1 39
  233.2289 43.6 32
  369.3538 1359.6 999
  370.3533 112.8 82
  404.0123 36.1 26
//