MassBank Record: RP014202



 all trans-Retinal; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 553582
AC$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 //