ACCESSION: MSBNK-Eawag-EQ01098707
RECORD_TITLE: 13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-056u-8900000000-0ad667598252f1e59da4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.19
  55.0542 C4H7+ 1 55.0542 0.39
  65.0386 C5H5+ 1 65.0386 0.52
  67.0541 C5H7+ 1 67.0542 -1.5
  69.0336 C4H5O+ 1 69.0335 2.15
  69.07 C5H9+ 1 69.0699 1.26
  77.0385 C6H5+ 1 77.0386 -1.05
  79.0542 C6H7+ 1 79.0542 0.19
  81.0698 C6H9+ 1 81.0699 -0.78
  91.0542 C7H7+ 1 91.0542 -0.5
  93.0699 C7H9+ 1 93.0699 0.58
  95.0491 C6H7O+ 1 95.0491 -0.15
  95.0857 C7H11+ 1 95.0855 1.76
  103.0544 C8H7+ 1 103.0542 1.28
  105.0698 C8H9+ 1 105.0699 -0.46
  115.0543 C9H7+ 1 115.0542 0.39
  116.0619 C9H8+ 1 116.0621 -1.4
  117.0697 C9H9+ 1 117.0699 -1.21
  119.0856 C9H11+ 1 119.0855 0.38
  128.062 C10H8+ 1 128.0621 -0.5
  129.0699 C10H9+ 1 129.0699 -0.1
  130.0778 C10H10+ 1 130.0777 0.87
  131.0857 C10H11+ 1 131.0855 1.02
  141.0697 C11H9+ 1 141.0699 -1.53
  142.0778 C11H10+ 1 142.0777 0.35
  143.0853 C11H11+ 1 143.0855 -1.64
  144.0934 C11H12+ 1 144.0934 0
  145.0646 C10H9O+ 1 145.0648 -1.17
  145.1015 C11H13+ 1 145.1012 2.56
  155.0856 C12H11+ 1 155.0855 0.77
  156.0932 C12H12+ 1 156.0934 -1.15
  157.0648 C11H9O+ 1 157.0648 0.2
  157.101 C12H13+ 1 157.1012 -1.31
  165.0702 C13H9+ 1 165.0699 1.93
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.0386 339813 135
  55.0542 896667.8 356
  65.0386 424964.1 168
  67.0541 706311.4 280
  69.0336 77622 30
  69.07 192266.4 76
  77.0385 441234 175
  79.0542 1351352 537
  81.0698 721008.6 286
  91.0542 2512565.5 999
  93.0699 237793.1 94
  95.0491 566100.1 225
  95.0857 115304.1 45
  103.0544 342514.6 136
  105.0698 1308379.2 520
  115.0543 960197.3 381
  116.0619 386496.5 153
  117.0697 604353.3 240
  119.0856 403260.2 160
  128.062 927278.8 368
  129.0699 1093549.1 434
  130.0778 220886.2 87
  131.0857 405844.2 161
  141.0697 653911.9 259
  142.0778 408562.3 162
  143.0853 246659.9 98
  144.0934 125608 49
  145.0646 146461.6 58
  145.1015 161969.1 64
  155.0856 216282.5 85
  156.0932 90594.4 36
  157.0648 124545.4 49
  157.101 102928.3 40
  165.0702 113071.1 44
//
