ACCESSION: MSBNK-Eawag-EQ01098703
RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-060r-2900000000-5f6ab0025977a4ecdfe3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.05
  57.0698 C4H9+ 1 57.0699 -1.06
  67.0543 C5H7+ 1 67.0542 0.89
  69.0699 C5H9+ 1 69.0699 0.04
  79.0542 C6H7+ 1 79.0542 -0.29
  81.0699 C6H9+ 1 81.0699 -0.02
  83.0855 C6H11+ 1 83.0855 -0.6
  91.0544 C7H7+ 1 91.0542 2.09
  93.0699 C7H9+ 1 93.0699 0.42
  95.0856 C7H11+ 1 95.0855 0.4
  105.0699 C8H9+ 1 105.0699 -0.17
  107.0855 C8H11+ 1 107.0855 0.02
  109.0648 C7H9O+ 1 109.0648 0.14
  109.1012 C8H13+ 1 109.1012 -0.08
  111.0442 C6H7O2+ 1 111.0441 1.51
  119.0855 C9H11+ 1 119.0855 -0.01
  121.0646 C8H9O+ 1 121.0648 -1.67
  121.1015 C9H13+ 1 121.1012 2.55
  123.1168 C9H15+ 1 123.1168 -0.18
  131.0855 C10H11+ 1 131.0855 -0.03
  133.1011 C10H13+ 1 133.1012 -0.64
  135.1172 C10H15+ 1 135.1168 2.49
  143.086 C11H11+ 1 143.0855 3.16
  144.0931 C11H12+ 1 144.0934 -1.69
  145.1011 C11H13+ 1 145.1012 -0.59
  147.1169 C11H15+ 1 147.1168 0.43
  157.1012 C12H13+ 1 157.1012 0.05
  159.0809 C11H11O+ 1 159.0804 2.75
  159.1167 C12H15+ 1 159.1168 -0.56
  161.096 C11H13O+ 1 161.0961 -0.44
  161.1323 C12H17+ 1 161.1325 -0.97
  171.0802 C12H11O+ 1 171.0804 -1.31
  171.1166 C13H15+ 1 171.1168 -1.54
  172.0884 C12H12O+ 1 172.0883 1.03
  173.1325 C13H17+ 1 173.1325 0.21
  175.1117 C12H15O+ 1 175.1117 -0.04
  175.1482 C13H19+ 1 175.1481 0.52
  176.1558 C13H20+ 1 176.156 -0.67
  177.0911 C11H13O2+ 1 177.091 0.75
  185.0961 C13H13O+ 1 185.0961 -0.08
  185.1318 C14H17+ 1 185.1325 -3.92
  187.1117 C13H15O+ 1 187.1117 -0.34
  199.1123 C14H15O+ 1 199.1117 2.67
  199.1485 C15H19+ 1 199.1481 1.63
  201.1635 C15H21+ 1 201.1638 -1.2
  205.122 C13H17O2+ 1 205.1223 -1.48
  213.1275 C15H17O+ 1 213.1274 0.6
  213.1638 C16H21+ 1 213.1638 0.2
  231.1373 C15H19O2+ 1 231.138 -2.74
  241.1593 C17H21O+ 1 241.1587 2.57
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  55.0542 417661.8 114
  57.0698 284408.2 77
  67.0543 404395.9 110
  69.0699 995655.6 272
  79.0542 118494 32
  81.0699 1550623.2 424
  83.0855 318325.9 87
  91.0544 77913.3 21
  93.0699 461250.1 126
  95.0856 914848.4 250
  105.0699 710109 194
  107.0855 723856.9 198
  109.0648 176697.3 48
  109.1012 1069184.6 293
  111.0442 122581.7 33
  119.0855 964391.5 264
  121.0646 280515.3 76
  121.1015 464654.4 127
  123.1168 3645121.2 999
  131.0855 728132.1 199
  133.1011 954669.1 261
  135.1172 205161.5 56
  143.086 254514.2 69
  144.0931 78456 21
  145.1011 1374292.4 376
  147.1169 510903.8 140
  157.1012 483884.5 132
  159.0809 441613 121
  159.1167 2396348.5 656
  161.096 1578710.2 432
  161.1323 859431.9 235
  171.0802 144361.6 39
  171.1166 508397.7 139
  172.0884 93353.4 25
  173.1325 530452.5 145
  175.1117 188996 51
  175.1482 512656.3 140
  176.1558 86250.6 23
  177.0911 344984.8 94
  185.0961 411234.5 112
  185.1318 423387.6 116
  187.1117 687695.6 188
  199.1123 390567.1 107
  199.1485 523678.3 143
  201.1635 1017521.1 278
  205.122 384144.8 105
  213.1275 200878.7 55
  213.1638 180808.8 49
  231.1373 73978.1 20
  241.1593 168738.3 46
//
