ACCESSION: MSBNK-Eawag-EQ01098706
RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0aru-6900000000-7f20cf60a6c1baac75ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.53
  55.0543 C4H7+ 1 55.0542 1.02
  57.07 C4H9+ 1 57.0699 1.34
  65.0387 C5H5+ 1 65.0386 1.92
  67.0543 C5H7+ 1 67.0542 0.44
  69.0699 C5H9+ 1 69.0699 0.49
  77.0387 C6H5+ 1 77.0386 1.82
  79.0542 C6H7+ 1 79.0542 0.29
  81.0699 C6H9+ 1 81.0699 0.35
  91.0543 C7H7+ 1 91.0542 0.5
  93.0699 C7H9+ 1 93.0699 0.42
  95.049 C6H7O+ 1 95.0491 -1.28
  95.0857 C7H11+ 1 95.0855 1.84
  105.0699 C8H9+ 1 105.0699 -0.02
  107.0856 C8H11+ 1 107.0855 1.08
  115.0544 C9H7+ 1 115.0542 1.18
  116.062 C9H8+ 1 116.0621 -0.68
  117.0699 C9H9+ 1 117.0699 0.35
  119.0855 C9H11+ 1 119.0855 -0.2
  121.0651 C8H9O+ 1 121.0648 2.81
  121.1016 C9H13+ 1 121.1012 3.87
  123.1169 C9H15+ 1 123.1168 0.25
  128.0622 C10H8+ 1 128.0621 1.17
  129.0698 C10H9+ 1 129.0699 -0.46
  130.0777 C10H10+ 1 130.0777 0.29
  131.0855 C10H11+ 1 131.0855 0.09
  133.1012 C10H13+ 1 133.1012 0.51
  141.07 C11H9+ 1 141.0699 1.07
  142.0778 C11H10+ 1 142.0777 0.56
  143.0858 C11H11+ 1 143.0855 2.09
  144.0936 C11H12+ 1 144.0934 1.91
  145.0647 C10H9O+ 1 145.0648 -0.43
  145.1014 C11H13+ 1 145.1012 1.3
  156.0939 C12H12+ 1 156.0934 3.73
  157.0651 C11H9O+ 1 157.0648 1.66
  157.1012 C12H13+ 1 157.1012 0.24
  158.0726 C11H10O+ 1 158.0726 0.04
  158.1095 C12H14+ 1 158.109 2.97
  159.1168 C12H15+ 1 159.1168 0.01
  161.1331 C12H17+ 1 161.1325 3.86
  169.1013 C13H13+ 1 169.1012 0.82
  171.1164 C13H15+ 1 171.1168 -2.7
  172.0885 C12H12O+ 1 172.0883 1.56
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0386 138797.3 61
  55.0543 940511.6 413
  57.07 135385.5 59
  65.0387 77813.6 34
  67.0543 990038.4 435
  69.0699 670722.6 294
  77.0387 156295.2 68
  79.0542 1130784.4 497
  81.0699 1958341.6 860
  91.0543 1835045.5 806
  93.0699 568639.6 249
  95.049 168310 73
  95.0857 559101.7 245
  105.0699 2272774.8 999
  107.0856 348537.7 153
  115.0544 253628 111
  116.062 168247.6 73
  117.0699 637026.3 280
  119.0855 906447.3 398
  121.0651 226350.2 99
  121.1016 106354.2 46
  123.1169 160141.7 70
  128.0622 360197 158
  129.0698 983561.7 432
  130.0777 319843.9 140
  131.0855 1172174 515
  133.1012 391112.9 171
  141.07 260367.5 114
  142.0778 506567.2 222
  143.0858 538195.2 236
  144.0936 450709.8 198
  145.0647 136698.5 60
  145.1014 568470.1 249
  156.0939 240226.4 105
  157.0651 112505.6 49
  157.1012 360753.6 158
  158.0726 196098.5 86
  158.1095 73514.3 32
  159.1168 333897.5 146
  161.1331 227764.7 100
  169.1013 88510.1 38
  171.1164 70206.2 30
  172.0885 102430.3 45
//
