ACCESSION: MSBNK-Eawag-EQ01098708
RECORD_TITLE: Isotretinoine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10987
CH$NAME: Isotretinoine
CH$NAME: (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-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 70 % (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 16.283 min
MS$FOCUSED_ION: BASE_PEAK 301.2158
MS$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$SPLASH: splash10-0fvl-9720000000-37352b47cf0abd477700
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.57
  55.0543 C4H7+ 1 55.0542 0.79
  65.0386 C5H5+ 1 65.0386 -0.26
  67.0542 C5H7+ 1 67.0542 -0.25
  77.0387 C6H5+ 1 77.0386 0.96
  78.0466 C6H6+ 1 78.0464 3.13
  79.0542 C6H7+ 1 79.0542 0.22
  81.07 C6H9+ 1 81.0699 1.96
  91.0542 C7H7+ 1 91.0542 0.09
  95.0491 C6H7O+ 1 95.0491 -0.24
  103.0541 C8H7+ 1 103.0542 -0.93
  105.0698 C8H9+ 1 105.0699 -0.7
  115.0542 C9H7+ 1 115.0542 -0.08
  116.0623 C9H8+ 1 116.0621 1.95
  117.0695 C9H9+ 1 117.0699 -3.08
  128.0621 C10H8+ 1 128.0621 0.57
  129.0697 C10H9+ 1 129.0699 -1.21
  131.0857 C10H11+ 1 131.0855 1.36
  141.0699 C11H9+ 1 141.0699 0.15
  145.065 C10H9O+ 1 145.0648 1.27
  153.0698 C12H9+ 1 153.0699 -0.72
  202.0777 C16H10+ 1 202.0777 0.22
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0385 1068664.1 268
  55.0543 961976.2 241
  65.0386 1384601.2 347
  67.0542 598526.4 150
  77.0387 656542.1 164
  78.0466 290326.2 72
  79.0542 1918473.8 481
  81.07 282822.7 71
  91.0542 3976989 999
  95.0491 1387702.9 348
  103.0541 584959.4 146
  105.0698 1096475.8 275
  115.0542 2582175.8 648
  116.0623 436036.4 109
  117.0695 543881.8 136
  128.0621 2038569.8 512
  129.0697 1150154.4 288
  131.0857 106921.8 26
  141.0699 956532.6 240
  145.065 292072.6 73
  153.0698 254276.7 63
  202.0777 3179954.8 798
//
