MassBank Record: RP014201



 all trans-Retinal; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP014201
RECORD_TITLE: all trans-Retinal; LC-ESI-QTOF; MS2; CE: 10; 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 10 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: splash10-03g0-0950000000-2da44f02c0e2b72bcb42 PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 71.0487 108 23 75.0182 66 14 81.1281 54 11 83.086 76 16 85.0763 82 18 95.0856 166 36 97.064 236 52 97.1003 196 43 101.1897 58 12 105.07 110 24 109.0648 74 16 110.0366 40 8 110.1055 46 10 112.0761 42 9 117.0697 52 11 118.0423 96 21 120.0316 48 10 121.1007 116 25 123.1159 118 26 124.0987 36 7 126.0681 36 7 127.9901 36 7 133.0167 92 20 136.1808 40 8 140.1203 48 10 142.134 48 10 143.0252 38 8 145.1016 64 14 147.054 48 10 147.0806 72 15 147.114 40 8 154.0649 48 10 157.1009 90 19 159.069 36 7 160.1921 48 10 161.0951 4518 999 164.0593 60 13 164.1555 132 29 165.1269 64 14 169.098 42 9 171.1125 50 11 171.1987 46 10 173.1332 78 17 175.0751 92 20 175.1482 1802 398 176.1509 126 27 177.1259 88 19 177.1624 620 137 177.2309 36 7 178.0646 36 7 178.1814 40 8 185.1308 182 40 187.147 84 18 189.1259 94 20 189.1631 174 38 193.1575 1056 233 197.133 130 28 200.0007 52 11 200.1534 42 9 201.0575 56 12 201.1605 56 12 203.1417 68 15 203.1804 36 7 205.1593 74 16 207.1177 66 14 210.0121 60 13 211.11 44 9 211.1468 270 59 215.1782 122 26 219.0116 44 9 221.1389 70 15 227.1785 64 14 245.1189 36 7 247.028 62 13 255.0538 66 14 257.2242 106 23 267.2096 1116 246 268.2165 150 33 270.1336 38 8 271.1107 44 9 274.0269 38 8 283.1423 72 15 283.178 50 11 283.2052 160 35 285.2204 3984 880 287.1995 62 13 //