MassBank Record: RP014203



 all trans-Retinal; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP014203
RECORD_TITLE: all trans-Retinal; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 142

CH$NAME: all trans-Retinal CH$NAME: retinal CH$NAME: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C20H28O CH$EXACT_MASS: 284.2140 CH$SMILES: [H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C CH$IUPAC: InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ CH$LINK: CAS 472-86-6 CH$LINK: CHEBI 17898 CH$LINK: KEGG C00376 CH$LINK: LIPIDMAPS LMPR01090002 CH$LINK: PUBCHEM CID:638015 CH$LINK: INCHIKEY NCYCYZXNIZJOKI-OVSJKPMPSA-N CH$LINK: CHEMSPIDER 553582
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.056 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0747 MS$FOCUSED_ION: PRECURSOR_M/Z 285.2213 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-014i-9700000000-c5223057ad5f9b216445 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 47.1799 44 31 55.0173 38 27 60.0438 42 29 61.0402 84 59 68.0581 52 37 69.0692 1400 999 77.0386 42 29 81.0328 66 47 91.054 486 346 95.049 176 125 95.0856 174 124 96.0075 36 25 97.0644 46 32 105.0696 488 348 106.0732 104 74 109.0651 44 31 117.07 36 25 119.0846 220 156 121.1001 50 35 130.0739 64 45 133.1 154 109 145.0646 68 48 146.0712 106 75 147.1154 124 88 148.1197 42 29 154.0772 40 28 159.1156 52 37 160.1241 68 48 161.133 94 67 162.0205 46 32 167.0842 62 44 169.1015 90 64 173.1298 60 42 182.1095 50 35 187.1558 64 45 201.1583 48 34 //