ACCESSION: MSBNK-RIKEN_ReSpect-PS124101
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 10

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

PK$SPLASH: splash10-0udi-0009000000-fc414d1a6d0c6c77f2a8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  123.0 16707.0 31
  300.0 21718.0 40
  301.0 546918.0 999
  302.0 57217.0 105
//