ACCESSION: MSBNK-Antwerp_Univ-METOX_N102411_E098
RECORD_TITLE: Cholesterol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+
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 1024

CH$NAME: Cholesterol
CH$NAME: Cholest-5-en-3-ol
CH$NAME: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₇H₄₆O
CH$EXACT_MASS: 386.3549
CH$SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CH$IUPAC: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3
CH$LINK: CAS 57-88-5
CH$LINK: PUBCHEM CID:304
CH$LINK: INCHIKEY HVYWMOMLDIMFJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 298

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-370
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.046 min
AC$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$FOCUSED_ION: BASE_PEAK 369.3528
MS$FOCUSED_ION: PRECURSOR_M/Z 369.3516
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5351
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$SPLASH: splash10-016s-2924000000-574d400f292ece80c434
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0712 C6H9+ 1 81.0699 16.56
  95.0876 C7H11+ 1 95.0855 21.99
  107.0863 C8H11+ 1 107.0855 6.8
  147.1144 C11H15+ 1 147.1168 -16.63
  149.1319 C11H17+ 1 149.1325 -3.69
  161.1328 C12H17+ 1 161.1325 1.76
  175.1467 C13H19+ 1 175.1481 -8.4
  179.1772 C13H23+ 1 179.1794 -12.61
  189.1655 C14H21+ 1 189.1638 9.31
  217.1947 C16H25+ 1 217.1951 -1.8
  259.2417 C19H31+ 1 259.242 -1.08
  287.271 C21H35+ 1 287.2733 -8.18
  369.3535 C27H45+ 1 369.3516 5.29
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  81.0712 79.2 204
  95.0876 93.5 241
  107.0863 66 170
  147.1144 59.7 154
  149.1319 187.2 483
  161.1328 182.5 471
  175.1467 107.1 276
  179.1772 95.8 247
  189.1655 67.2 173
  217.1947 36.4 93
  259.2417 94.9 245
  287.271 109 281
  369.3535 386.5 999
//