ACCESSION: MSBNK-Eawag-EQ00413101
RECORD_TITLE: Acitretin; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-004i-0409000000-f4881d103c66604f636f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.1114 C10H15O+ 1 151.1117 -2.01
  159.0801 C11H11O+ 1 159.0804 -1.85
  177.0905 C11H13O2+ 1 177.091 -2.61
  267.1736 C19H23O+ 1 267.1743 -2.9
  309.1845 C21H25O2+ 1 309.1849 -1.4
  327.1949 C21H27O3+ 1 327.1955 -1.8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  151.1114 2784681.8 132
  159.0801 1260458.1 60
  177.0905 11670190 556
  267.1736 1035515.1 49
  309.1845 8694097 414
  327.1949 20932428 999
//
