ACCESSION: MSBNK-Antwerp_Univ-METOX_N108827_B8BB
RECORD_TITLE: Retinoic acid; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1632
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min
AC$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$FOCUSED_ION: BASE_PEAK 255.233
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2017
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 46328
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$SPLASH: splash10-0aor-2890000000-346767b421b837dd1662
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0558 C6H7- 1 79.0553 5.76
  93.0731 C7H9- 1 93.071 22.32
  105.0721 C8H9- 1 105.071 10.3
  119.0861 C9H11- 1 119.0866 -4.35
  131.0884 C10H11- 1 131.0866 13.26
  169.1017 C13H13- 1 169.1023 -3.15
  197.1362 C15H17- 1 197.1336 13.17
  199.1497 C15H19- 1 199.1492 2.58
  225.1306 C16H17O- 1 225.1285 9.38
  239.1781 C18H23- 1 239.1805 -10.06
  255.2122 C19H27- 1 255.2118 1.41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.0558 294.8 212
  93.0731 92.2 66
  105.0721 208.2 150
  119.0861 905.9 654
  131.0884 80.2 57
  169.1017 155.6 112
  197.1362 66.2 47
  199.1497 53.9 38
  225.1306 23.1 16
  239.1781 129.4 93
  255.2122 1383.3 999
//