ACCESSION: MSBNK-Antwerp_Univ-METOX_N108826_9CB7
RECORD_TITLE: Retinoic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
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 1088

CH$NAME: Retinoic acid
CH$NAME: Tretinoin
CH$NAME: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₂₈O₂
CH$EXACT_MASS: 300.2089
CH$SMILES: C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O
CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
CH$LINK: CAS 302-79-4
CH$LINK: CHEBI 15367
CH$LINK: KEGG D00094
CH$LINK: LIPIDMAPS LMPR01090019
CH$LINK: PUBCHEM CID:444795
CH$LINK: INCHIKEY SHGAZHPCJJPHSC-YCNIQYBTSA-N
CH$LINK: CHEMSPIDER 392618

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1580
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 255.2335
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2017
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64738
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$SPLASH: splash10-0a4i-0090000000-bcd0757a036a3ee463f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0556 C6H7- 1 79.0553 2.97
  81.0714 C6H9- 1 81.071 5.6
  97.0271 C5H5O2- 1 97.0295 -24.78
  119.0861 C9H11- 1 119.0866 -4.61
  175.0777 C11H11O2- 1 175.0765 6.88
  217.1201 C14H17O2- 1 217.1234 -15.13
  225.0895 C15H13O2- 1 225.0921 -11.59
  239.1812 C18H23- 1 239.1805 2.64
  255.2118 C19H27- 1 255.2118 0.06
  299.2017 C20H27O2- 1 299.2017 0.15
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  79.0556 68.8 12
  81.0714 161 30
  97.0271 66.1 12
  119.0861 455.6 85
  175.0777 189 35
  217.1201 67 12
  225.0895 136.1 25
  239.1812 45.4 8
  255.2118 5313.3 999
  299.2017 1682 316
//