ACCESSION: MSBNK-Eawag-EQ01098701
RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10987
CH$NAME: 13-cis Retinoic acid
CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
CH$NAME: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H28O2
CH$EXACT_MASS: 300.2089301
CH$SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
CH$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)
CH$LINK: CAS 302-79-4
CH$LINK: CHEBI 26536
CH$LINK: PUBCHEM CID:5282379
CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5337
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.524 min
MS$FOCUSED_ION: BASE_PEAK 301.2161
MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0udi-0229000000-1a79e07f3183b5e542b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.1013 C8H13+ 1 109.1012 1.32
  123.1167 C9H15+ 1 123.1168 -1.05
  161.096 C11H13O+ 1 161.0961 -0.63
  177.0913 C11H13O2+ 1 177.091 1.62
  179.1064 C11H15O2+ 1 179.1067 -1.24
  191.1064 C12H15O2+ 1 191.1067 -1.36
  201.1635 C15H21+ 1 201.1638 -1.43
  205.1222 C13H17O2+ 1 205.1223 -0.66
  241.1577 C17H21O+ 1 241.1587 -4.14
  245.1533 C16H21O2+ 1 245.1536 -1.4
  255.2101 C19H27+ 1 255.2107 -2.61
  283.2056 C20H27O+ 1 283.2056 -0.26
  301.2161 C20H29O2+ 1 301.2162 -0.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  109.1013 286008.9 17
  123.1167 1746310.1 109
  161.096 196701.6 12
  177.0913 373665 23
  179.1064 1097892 68
  191.1064 371005.5 23
  201.1635 673472.8 42
  205.1222 2226319 139
  241.1577 172066.8 10
  245.1533 332723.2 20
  255.2101 524301.9 32
  283.2056 1072981 66
  301.2161 16000043 999
//
