ACCESSION: MSBNK-Antwerp_Univ-METOX_N102816_2347
RECORD_TITLE: Cholesteryl palmitate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 95-649
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.519 min
AC$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$FOCUSED_ION: BASE_PEAK 256.965
MS$FOCUSED_ION: PRECURSOR_M/Z 647.5738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27293
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$SPLASH: splash10-0002-0966010000-433790102c9e6e959156
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0851 C7H11+ 2 95.0855 -4.11
  105.0688 C8H9+ 2 105.0699 -10.16
  119.0833 C7H12Na+ 2 119.0831 1.27
  133.1013 C10H13+ 2 133.1012 0.87
  147.1165 C11H15+ 2 147.1168 -2.46
  161.1315 C12H17+ 2 161.1325 -6.15
  178.0966 C9H15NaO2+ 2 178.0964 0.75
  189.1643 C14H21+ 2 189.1638 2.84
  235.0537 C19H7+ 2 235.0542 -2.39
  291.1155 C21H16Na+ 2 291.1144 3.64
  292.1162 C21H17Na+ 1 292.1222 -20.86
  292.3719 C19H48O+ 2 292.37 6.5
  347.1767 C25H24Na+ 2 347.177 -0.89
  368.1518 C27H21Na+ 2 368.1535 -4.82
  384.0191 C27H5NaO2+ 2 384.0182 2.28
  385.2258 C27H29O2+ 1 385.2162 24.89
  423.2121 C33H27+ 2 423.2107 3.34
  442.0311 C33H7NaO+ 2 442.0389 -17.77
  442.3529 C31H47Na+ 2 442.357 -9.27
  535.3248 C39H44Na+ 2 535.3335 -16.27
  536.331 C39H45Na+ 2 536.3413 -19.38
  591.3891 C43H52Na+ 1 591.3961 -11.82
  592.39 C43H53Na+ 1 592.4039 -23.47
  647.5691 C43H76NaO2+ 1 647.5738 -7.18
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  95.0851 112.2 82
  105.0688 132.6 97
  119.0833 59.6 43
  133.1013 253.4 185
  147.1165 1363.6 999
  161.1315 134.7 98
  178.0966 77.1 56
  189.1643 295.8 216
  235.0537 531.6 389
  291.1155 885 648
  292.1162 115 84
  292.3719 49.8 36
  347.1767 1204.7 882
  368.1518 57.2 41
  384.0191 72 52
  385.2258 289.1 211
  423.2121 30 22
  442.0311 48.4 35
  442.3529 61.7 45
  535.3248 24 17
  536.331 32.3 23
  591.3891 166.1 121
  592.39 37.9 27
  647.5691 91.2 66
//