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MassBank Record: MSBNK-RIKEN_ReSpect-PS124102

all-trans-Retinoic Acid, Aknoten, All-trans-Vitamin A acid, beta-RA, ATRA, Resinoid Acid, Cordes vas, all-trans-Retinoate, Eudyna, 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-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS124102
RECORD_TITLE: all-trans-Retinoic Acid, Aknoten, All-trans-Vitamin A acid, beta-RA, ATRA, Resinoid Acid, Cordes vas, all-trans-Retinoate, Eudyna, 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-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 186-01114.
COMMENT: PRIMe compound in-house ID V0115
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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: 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$LINK: KEGG C00777
CH$LINK: PUBCHEM CID:444795
CH$LINK: INCHIKEY SHGAZHPCJJPHSC-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 301.43

PK$SPLASH: splash10-0udi-0948000000-a8455f65816fe8e5df5f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  97.0 1670.0 40
  109.0 5104.0 121
  123.0 31281.0 744
  159.0 1346.0 32
  161.0 6559.0 156
  163.0 1305.0 31
  175.0 3248.0 77
  177.0 3068.0 73
  179.0 4617.0 110
  187.0 2715.0 65
  191.0 2562.0 61
  201.0 6833.0 163
  203.0 2777.0 66
  204.0 1273.0 30
  205.0 14440.0 343
  283.0 2201.0 52
  300.0 6317.0 150
  301.0 41997.0 999
  302.0 7472.0 178
//

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