ACCESSION: MSBNK-Eawag-EQ01098709
RECORD_TITLE: Isotretinoine; LC-ESI-QFT; MS2; CE: 80%; 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 80 % (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$SPLASH: splash10-0v00-9630000000-baae54166d6f3fbbfa1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.39
  53.0386 C4H5+ 1 53.0386 0.44
  55.0543 C4H7+ 1 55.0542 1.07
  65.0386 C5H5+ 1 65.0386 0.21
  67.0543 C5H7+ 1 67.0542 1.34
  77.0384 C6H5+ 1 77.0386 -2.6
  78.0466 C6H6+ 1 78.0464 2.44
  79.0541 C6H7+ 1 79.0542 -1.42
  91.0542 C7H7+ 1 91.0542 0
  95.0491 C6H7O+ 1 95.0491 -0.65
  103.0546 C8H7+ 1 103.0542 3.43
  115.0543 C9H7+ 1 115.0542 0.32
  116.0625 C9H8+ 1 116.0621 3.73
  127.0545 C10H7+ 1 127.0542 1.84
  128.0621 C10H8+ 1 128.0621 0.09
  129.07 C10H9+ 1 129.0699 1.03
  141.0698 C11H9+ 1 141.0699 -0.72
  145.0646 C10H9O+ 1 145.0648 -1.15
  202.0778 C16H10+ 1 202.0777 0.67
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 740342.2 211
  53.0386 614965.5 175
  55.0543 310538.1 88
  65.0386 1652962.8 472
  67.0543 232220.7 66
  77.0384 704828 201
  78.0466 291010.3 83
  79.0541 887219.4 253
  91.0542 2393976 684
  95.0491 1029959.2 294
  103.0546 397667.7 113
  115.0543 2616925.2 748
  116.0625 190130.7 54
  127.0545 127213.8 36
  128.0621 1801814 515
  129.07 413382.2 118
  141.0698 553757.8 158
  145.0646 118181.4 33
  202.0778 3493876.5 999
//
