ACCESSION: MSBNK-BGC_Munich-RP014202
RECORD_TITLE: all trans-Retinal; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-01t9-1910000000-6ce817b4b8410f60450b
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  59.049 68 34
  64.0313 70 35
  73.0031 40 20
  75.211 40 20
  83.0852 212 107
  95.0497 36 18
  95.0856 552 278
  96.0901 78 39
  104.0824 54 27
  106.0776 50 25
  107.0502 40 20
  107.085 242 122
  109.0656 270 136
  109.1005 204 103
  115.0297 54 27
  119.085 324 163
  120.0886 96 48
  123.1157 142 71
  124.1214 56 28
  127.2059 70 35
  129.0779 38 19
  133.1001 276 139
  134.104 42 21
  145.1001 132 66
  146.1089 102 51
  147.1154 172 86
  155.0805 48 24
  156.0944 98 49
  157.0981 76 38
  159.1167 212 107
  160.0899 50 25
  160.1242 62 31
  161.0958 1304 658
  161.1285 196 98
  161.1547 66 33
  163.0616 90 45
  163.1103 66 33
  163.1486 50 25
  165.1038 66 33
  168.0947 68 34
  168.1389 66 33
  169.1015 54 27
  170.0839 50 25
  170.1084 74 37
  171.1156 140 70
  172.1204 70 35
  173.1329 170 85
  173.1426 38 19
  175.148 1978 999
  177.1611 216 109
  183.1141 102 51
  184.0056 80 40
  184.1214 74 37
  185.0847 46 23
  185.131 150 75
  187.0491 66 33
  187.1495 62 31
  189.1615 68 34
  193.157 124 62
  197.1312 188 94
  198.1353 114 57
  199.1491 200 101
  201.1643 74 37
  203.1801 224 113
  211.1486 384 193
  212.1523 58 29
  223.1433 50 25
  224.1539 36 18
  225.1605 40 20
  237.1613 42 21
  241.1482 52 26
  267.2078 130 65
  285.222 136 68
  293.0732 38 19
//