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MassBank Record: PR100470

all-trans-Retinoic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

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

ACCESSION: PR100470
RECORD_TITLE: all-trans-Retinoic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: all-trans-Retinoic acid
CH$NAME: ATRA
CH$NAME: beta-RA
CH$NAME: All-trans-Vitamin A acid
CH$NAME: all-trans-Retinoate
CH$NAME: Resinoid Acid
CH$NAME: Aberel
CH$NAME: Airol
CH$NAME: Aknoten
CH$NAME: Cordes vas
CH$NAME: Dermairol
CH$NAME: 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid
CH$NAME: Effederm
CH$NAME: Epi-aberel
CH$NAME: Eudyna
CH$NAME: Retin-A
CH$NAME: Tretinoin
CH$NAME: Tretin M
CH$COMPOUND_CLASS: Prenol Lipids; Isoprenoids
CH$FORMULA: C20H28O2
CH$EXACT_MASS: 300.20893
CH$SMILES: OC(=O)C=C(C)C=CC=C(C)C=CC(=C(C)1)C(C)(C)CCC1
CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
CH$LINK: CAS 302-79-4
CH$LINK: CHEMSPIDER 392618
CH$LINK: KEGG C00777
CH$LINK: LIPIDBANK VVA0018
CH$LINK: LIPIDMAPS LMPR01090019
CH$LINK: PUBCHEM CID:444795
CH$LINK: INCHIKEY SHGAZHPCJJPHSC-YCNIQYBTSA-N
CH$LINK: COMPTOX DTXSID7021239

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

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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