ACCESSION: MSBNK-Antwerp_Univ-METOX_N102522_D7C8
RECORD_TITLE: Cholesteryl linoleate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-577
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.633 min
AC$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$FOCUSED_ION: BASE_PEAK 256.9655
MS$FOCUSED_ION: PRECURSOR_M/Z 666.6184
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9146
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$SPLASH: splash10-001j-7902010000-a5f04a0152a596398ea1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0704 C6H9+ 1 81.0699 6.97
  83.0855 C6H11+ 1 83.0855 0.22
  85.1003 C6H13+ 1 85.1012 -10.37
  93.069 C7H9+ 1 93.0699 -9.81
  95.0839 C7H11+ 1 95.0855 -17
  105.0678 C8H9+ 1 105.0699 -20.22
  121.0983 C9H13+ 1 121.1012 -24.05
  131.0865 C10H11+ 1 131.0855 7.45
  133.1006 C10H13+ 1 133.1012 -4.53
  135.1143 C10H15+ 1 135.1168 -18.66
  147.1146 C11H15+ 1 147.1168 -15.26
  175.1483 C13H19+ 1 175.1481 0.79
  177.1658 C13H21+ 1 177.1638 11.19
  229.192 C17H25+ 1 229.1951 -13.56
  261.2574 C19H33+ 1 261.2577 -0.98
  369.3508 C27H45+ 1 369.3516 -2.22
  370.352 C26H44N+ 2 370.3468 14.02
  576.2672 C44H34N+ 2 576.2686 -2.39
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.0704 372.5 999
  83.0855 219.4 588
  85.1003 92.7 248
  93.069 119.4 320
  95.0839 175.4 470
  105.0678 228.2 611
  121.0983 80.8 216
  131.0865 178.9 479
  133.1006 103.4 277
  135.1143 66.2 177
  147.1146 263 705
  175.1483 114 305
  177.1658 108.9 291
  229.192 40 107
  261.2574 49 131
  369.3508 126.8 340
  370.352 155.2 416
  576.2672 129.2 346
//