ACCESSION: MSBNK-Eawag-EQ00413102
RECORD_TITLE: Acitretin; LC-ESI-QFT; MS2; CE: 30%; 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 4131
CH$NAME: Acitretin
CH$NAME: 9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
CH$NAME: 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H26O3
CH$EXACT_MASS: 326.1881947
CH$SMILES: CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC
CH$IUPAC: InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)
CH$LINK: CAS 55079-83-9
CH$LINK: CHEBI 50172
CH$LINK: PUBCHEM CID:41317
CH$LINK: INCHIKEY IHUNBGSDBOWDMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37703
AC$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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
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 15.918 min
MS$FOCUSED_ION: BASE_PEAK 327.1949
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1955
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$SPLASH: splash10-057i-0921000000-1abd2f7743ee3b9655eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0696 C8H9+ 1 105.0699 -2.78
  121.0646 C8H9O+ 1 121.0648 -1.29
  131.0853 C10H11+ 1 131.0855 -1.66
  133.101 C10H13+ 1 133.1012 -1.21
  135.0803 C9H11O+ 1 135.0804 -0.83
  149.0959 C10H13O+ 1 149.0961 -1.49
  151.1114 C10H15O+ 1 151.1117 -2.31
  159.0801 C11H11O+ 1 159.0804 -1.85
  163.1115 C11H15O+ 1 163.1117 -1.59
  177.0907 C11H13O2+ 1 177.091 -2
  201.1269 C14H17O+ 1 201.1274 -2.68
  227.1426 C16H19O+ 1 227.143 -1.9
  240.15 C17H20O+ 1 240.1509 -3.5
  241.1583 C17H21O+ 1 241.1587 -1.67
  267.1735 C19H23O+ 1 267.1743 -3.24
  281.1894 C20H25O+ 1 281.19 -2.18
  309.1845 C21H25O2+ 1 309.1849 -1.2
  327.1953 C21H27O3+ 1 327.1955 -0.59
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  105.0696 428426.5 42
  121.0646 414094.1 40
  131.0853 3410068 336
  133.101 2311944.2 227
  135.0803 1544435.1 152
  149.0959 1748490.6 172
  151.1114 2202142.2 216
  159.0801 6449578.5 635
  163.1115 1077405.4 106
  177.0907 10138088 999
  201.1269 1235089.8 121
  227.1426 587754.6 57
  240.15 284947.5 28
  241.1583 346140.5 34
  267.1735 3238573.5 319
  281.1894 1572502.1 154
  309.1845 3395612.8 334
  327.1953 2816824.8 277
//
