ACCESSION: MSBNK-Eawag-EQ01098705
RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-05o0-5900000000-39f6bee5a949d1facbb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.68
  55.0543 C4H7+ 1 55.0542 1.16
  57.0698 C4H9+ 1 57.0699 -1.6
  67.0543 C5H7+ 1 67.0542 0.78
  69.0336 C4H5O+ 1 69.0335 1.16
  69.0699 C5H9+ 1 69.0699 0.49
  79.0541 C6H7+ 1 79.0542 -1.06
  81.0699 C6H9+ 1 81.0699 0.45
  83.0855 C6H11+ 1 83.0855 -0.6
  91.0543 C7H7+ 1 91.0542 0.42
  93.0699 C7H9+ 1 93.0699 0.66
  95.0492 C6H7O+ 1 95.0491 0.89
  95.0856 C7H11+ 1 95.0855 0.32
  105.0699 C8H9+ 1 105.0699 0.49
  107.0854 C8H11+ 1 107.0855 -0.91
  109.0652 C7H9O+ 1 109.0648 3.78
  109.1011 C8H13+ 1 109.1012 -0.63
  115.0547 C9H7+ 1 115.0542 4.1
  117.07 C9H9+ 1 117.0699 0.68
  119.0856 C9H11+ 1 119.0855 0.64
  121.0648 C8H9O+ 1 121.0648 -0.28
  123.1169 C9H15+ 1 123.1168 0.31
  128.0621 C10H8+ 1 128.0621 0.69
  129.0696 C10H9+ 1 129.0699 -2.47
  130.0777 C10H10+ 1 130.0777 -0.18
  131.0855 C10H11+ 1 131.0855 -0.49
  133.1013 C10H13+ 1 133.1012 1.08
  135.0806 C9H11O+ 1 135.0804 1.54
  141.0703 C11H9+ 1 141.0699 2.69
  142.0776 C11H10+ 1 142.0777 -0.94
  143.0853 C11H11+ 1 143.0855 -1.43
  144.0934 C11H12+ 1 144.0934 0.11
  145.0647 C10H9O+ 1 145.0648 -0.85
  145.1012 C11H13+ 1 145.1012 0.46
  146.0726 C10H10O+ 1 146.0726 -0.39
  146.1089 C11H14+ 1 146.109 -0.55
  155.0857 C12H11+ 1 155.0855 1.36
  156.0934 C12H12+ 1 156.0934 0.51
  157.1012 C12H13+ 1 157.1012 0.34
  158.1092 C12H14+ 1 158.109 1.53
  159.1167 C12H15+ 1 159.1168 -0.56
  161.0962 C11H13O+ 1 161.0961 0.51
  161.1328 C12H17+ 1 161.1325 1.97
  169.1011 C13H13+ 1 169.1012 -0.53
  171.0806 C12H11O+ 1 171.0804 1.01
  171.1165 C13H15+ 1 171.1168 -1.72
  172.0884 C12H12O+ 1 172.0883 0.94
  173.1327 C13H17+ 1 173.1325 1.27
  187.1479 C14H19+ 1 187.1481 -1.2
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0387 73944.8 34
  55.0543 861900.6 404
  57.0698 228057.5 106
  67.0543 808917.3 379
  69.0336 93363.5 43
  69.0699 955069.7 447
  79.0541 707473.1 331
  81.0699 2131119.2 999
  83.0855 158012.3 74
  91.0543 897347.9 420
  93.0699 535364.1 250
  95.0492 113690.9 53
  95.0856 691217.6 324
  105.0699 1803138.6 845
  107.0854 463694.3 217
  109.0652 104471.5 48
  109.1011 259886.9 121
  115.0547 132308.5 62
  117.07 533704.6 250
  119.0856 983422.4 460
  121.0648 328502 153
  123.1169 591049.6 277
  128.0621 185505.1 86
  129.0696 412021.2 193
  130.0777 227148.3 106
  131.0855 1230315.9 576
  133.1013 564782.7 264
  135.0806 105697 49
  141.0703 133361.1 62
  142.0776 321927.2 150
  143.0853 433038.6 202
  144.0934 578099 270
  145.0647 111479 52
  145.1012 931962.9 436
  146.0726 139165.7 65
  146.1089 77590.1 36
  155.0857 134530.7 63
  156.0934 231961 108
  157.1012 450922.6 211
  158.1092 122472.9 57
  159.1167 609063.6 285
  161.0962 248172.1 116
  161.1328 292937.1 137
  169.1011 60598 28
  171.0806 166289.4 77
  171.1165 223911.8 104
  172.0884 190627.6 89
  173.1327 128879.8 60
  187.1479 338188.4 158
//
