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MassBank Record: MSBNK-RIKEN_ReSpect-PT112410

all-trans-Retinoic Acid, Aknoten, All-trans-Vitamin A acid, beta-RA, ATRA, Resinoid Acid, Cordes vas, all-trans-Retinoate, Eudyna, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid, Epi-aberel, Retin-A, Tretinoin, 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid, Effederm, Dermairol, Airol, Aberel, Tretin M; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT112410
RECORD_TITLE: all-trans-Retinoic Acid, Aknoten, All-trans-Vitamin A acid, beta-RA, ATRA, Resinoid Acid, Cordes vas, all-trans-Retinoate, Eudyna, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid, Epi-aberel, Retin-A, Tretinoin, 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid, Effederm, Dermairol, Airol, Aberel, Tretin M; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: all-trans-Retinoic Acid
CH$NAME: Aknoten
CH$NAME: All-trans-Vitamin A acid
CH$NAME: beta-RA
CH$NAME: ATRA
CH$NAME: Resinoid Acid
CH$NAME: Cordes vas
CH$NAME: all-trans-Retinoate
CH$NAME: Eudyna
CH$NAME: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
CH$NAME: Epi-aberel
CH$NAME: Retin-A
CH$NAME: Tretinoin
CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid
CH$NAME: Effederm
CH$NAME: Dermairol
CH$NAME: Airol
CH$NAME: Aberel
CH$NAME: Tretin M
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C20H28O2
CH$EXACT_MASS: 300.442
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: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 301.21672

PK$SPLASH: splash10-0zgi-1913000000-c9f5283410567bfb3f2a
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0551 13.57 384
  105.0711 12.35 350
  119.0865 12.8 362
  123.1171 13.4 379
  131.0857 13.29 376
  133.1022 11.2 317
  145.1032 12.81 363
  159.1162 14.5 410
  201.1637 11.6 328
  301.2167 35.29 999
//

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