ACCESSION: MSBNK-Eawag-EQ01098702
RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-0pi0-1941000000-d4acb6fa0545a5ce9116
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.67
  57.07 C4H9+ 1 57.0699 1.41
  69.0697 C5H9+ 1 69.0699 -2.5
  81.07 C6H9+ 1 81.0699 1.29
  93.0698 C7H9+ 1 93.0699 -1.06
  95.0854 C7H11+ 1 95.0855 -1.37
  97.1012 C7H13+ 1 97.1012 0.21
  105.0698 C8H9+ 1 105.0699 -0.82
  107.0855 C8H11+ 1 107.0855 -0.7
  109.1011 C8H13+ 1 109.1012 -0.91
  119.0853 C9H11+ 1 119.0855 -1.61
  121.1013 C9H13+ 1 121.1012 0.91
  123.1168 C9H15+ 1 123.1168 -0.55
  125.0596 C7H9O2+ 1 125.0597 -1.23
  131.0852 C10H11+ 1 131.0855 -2.35
  133.1011 C10H13+ 1 133.1012 -0.76
  135.0804 C9H11O+ 1 135.0804 -0.61
  145.1011 C11H13+ 1 145.1012 -0.8
  147.117 C11H15+ 1 147.1168 1.05
  157.1016 C12H13+ 1 157.1012 2.87
  159.1168 C12H15+ 1 159.1168 -0.47
  161.0958 C11H13O+ 1 161.0961 -1.58
  161.132 C12H17+ 1 161.1325 -2.67
  171.1167 C13H15+ 1 171.1168 -0.56
  173.1326 C13H17+ 1 173.1325 0.91
  175.1481 C13H19+ 1 175.1481 -0.44
  177.091 C11H13O2+ 1 177.091 -0.11
  179.1066 C11H15O2+ 1 179.1067 -0.56
  187.1116 C13H15O+ 1 187.1117 -0.5
  191.1064 C12H15O2+ 1 191.1067 -1.2
  199.1124 C14H15O+ 1 199.1117 3.28
  201.1634 C15H21+ 1 201.1638 -1.81
  205.1221 C13H17O2+ 1 205.1223 -1.1
  217.1222 C14H17O2+ 1 217.1223 -0.28
  219.1378 C14H19O2+ 1 219.138 -0.55
  231.1373 C15H19O2+ 1 231.138 -2.94
  241.1582 C17H21O+ 1 241.1587 -1.93
  241.1949 C18H25+ 1 241.1951 -0.82
  245.1537 C16H21O2+ 1 245.1536 0.47
  255.2106 C19H27+ 1 255.2107 -0.33
  283.2056 C20H27O+ 1 283.2056 -0.26
  301.2161 C20H29O2+ 1 301.2162 -0.26
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.0543 150764.6 38
  57.07 111783.2 28
  69.0697 284729.3 72
  81.07 396803.9 101
  93.0698 132743.9 34
  95.0854 473806.6 121
  97.1012 133252.6 34
  105.0698 190502.2 48
  107.0855 203043.9 52
  109.1011 909118.2 233
  119.0853 400606.4 102
  121.1013 224154.2 57
  123.1168 3897470 999
  125.0596 104221.1 26
  131.0852 160859.9 41
  133.1011 391471.3 100
  135.0804 109396.4 28
  145.1011 590596.9 151
  147.117 261267 66
  157.1016 151277 38
  159.1168 1176674.8 301
  161.0958 1317627.8 337
  161.132 472012.7 120
  171.1167 205300.3 52
  173.1326 339391 86
  175.1481 590137.6 151
  177.091 756861.4 193
  179.1066 584517.7 149
  187.1116 671820.2 172
  191.1064 553191.2 141
  199.1124 246031.3 63
  201.1634 1596774.9 409
  205.1221 2202854.5 564
  217.1222 451752.6 115
  219.1378 258091 66
  231.1373 299590.7 76
  241.1582 391186.1 100
  241.1949 213314.7 54
  245.1537 682226.2 174
  255.2106 748109.3 191
  283.2056 1078461.9 276
  301.2161 2874202.2 736
//
