ACCESSION: MSBNK-Antwerp_Univ-METOX_N102516_CC60
RECORD_TITLE: Cholesteryl linoleate; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-679
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.749 min
AC$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 671.5738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25337
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$SPLASH: splash10-0fk9-0005009000-8ae0667c157c8f63af6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0668 C4H10Na+ 1 81.0675 -8.24
  85.1011 C6H13+ 1 85.1012 -0.33
  121.1032 C9H13+ 1 121.1012 17.05
  161.1295 C10H18Na+ 2 161.1301 -3.82
  165.1586 C10H22Na+ 1 165.1614 -16.92
  259.2397 C17H32Na+ 2 259.2396 0.26
  303.229 C18H32NaO2+ 2 303.2295 -1.42
  369.3508 C27H45+ 2 369.3516 -2.11
  671.5732 C45H76NaO2+ 1 671.5738 -0.8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  81.0668 88.6 25
  85.1011 63.9 18
  121.1032 123.4 35
  161.1295 39.1 11
  165.1586 170.8 48
  259.2397 58.8 16
  303.229 1963.1 560
  369.3508 176 50
  671.5732 3495.9 999
//