ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 553582
CH$LINK: COMPTOX DTXSID5025998

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
//